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SIAL-ZINC05297181

 MMsINC code: MMs03928268
Type: Neutral
Formula: C20H22N6O
SMILES:   O=C(N\N=C/c1c(n(nc1C)-c1ccccc1)C)c1[nH]nc2c1CCCC2
InChI:   InChI=1/C20H22N6O/c1-13-17(14(2)26(25-13)15-8-4-3-5-9-15)12-21-24-20(27)19-16-10-6-7-11-18(16)22-23-19/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,22,23)(H,24,27)/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.437 g/mol  logS: -3.99661  SlogP: 2.85488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806818  Sterimol/B1: 2.11891  Sterimol/B2: 3.74593  Sterimol/B3: 6.26255
  Sterimol/B4: 6.36051  Sterimol/L: 18.0929 
 
 Surface and Volume Properties
  Accessible surface: 637.542  Positive charged surface: 402.551  Negative charged surface: 234.991  Volume: 351.875
  Hydrophobic surface: 506.203  Hydrophilic surface: 131.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.