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CHEMBRIDGE-ZINC02419948

 MMsINC code: MMs00708909
Type: Neutral
Formula: C21H20N8O
SMILES:   O=C(Nc1ccc(cc1)-c1nc([nH]n1)Nc1nc(cc(n1)C)C)Nc1ccccc1
InChI:   InChI=1/C21H20N8O/c1-13-12-14(2)23-19(22-13)27-20-26-18(28-29-20)15-8-10-17(11-9-15)25-21(30)24-16-6-4-3-5-7-16/h3-12H,1-2H3,(H2,24,25,30)(H2,22,23,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.446 g/mol  logS: -6.88965  SlogP: 4.26614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124541  Sterimol/B1: 2.63858  Sterimol/B2: 2.96031  Sterimol/B3: 3.68655
  Sterimol/B4: 7.18203  Sterimol/L: 22.9625 
 
 Surface and Volume Properties
  Accessible surface: 710.596  Positive charged surface: 439.642  Negative charged surface: 270.954  Volume: 377
  Hydrophobic surface: 534.339  Hydrophilic surface: 176.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.