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OTAVA-ZINC00943269

 MMsINC code: MMs02556964
Type: Neutral
Formula: C25H23N7O
SMILES:   O=C(N\N=C\c1c2c([nH]c1C)cccc2)c1[nH]nc(c1)-c1c(n(nc1C)-c1ccc
cc1)C
InChI:   InChI=1/C25H23N7O/c1-15-20(19-11-7-8-12-21(19)27-15)14-26-30-25(33)23-13-22(28-29-23)24-16(2)31-32(17(24)3)18-9-5-4-6-10-18/h4-14,27H,1-3H3,(H,28,29)(H,30,33)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.507 g/mol  logS: -5.90627  SlogP: 4.43286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017569  Sterimol/B1: 2.28369  Sterimol/B2: 2.47137  Sterimol/B3: 4.77888
  Sterimol/B4: 7.26494  Sterimol/L: 24.6321 
 
 Surface and Volume Properties
  Accessible surface: 759.504  Positive charged surface: 426.355  Negative charged surface: 323.503  Volume: 422.25
  Hydrophobic surface: 585.89  Hydrophilic surface: 173.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.