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IFLAB-ZINC00991574

 MMsINC code: MMs01982847
Type: Neutral
Formula: C20H21N7O
SMILES:   O=C(Nc1ncccc1)C=1C(n2ncnc2NC=1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H21N7O/c1-13-17(19(28)25-16-6-4-5-11-21-16)18(27-20(24-13)22-12-23-27)14-7-9-15(10-8-14)26(2)3/h4-12,18H,1-3H3,(H,21,25,28)(H,22,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.436 g/mol  logS: -3.75761  SlogP: 2.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191745  Sterimol/B1: 2.47289  Sterimol/B2: 4.89765  Sterimol/B3: 5.70371
  Sterimol/B4: 8.28977  Sterimol/L: 13.6979 
 
 Surface and Volume Properties
  Accessible surface: 637.92  Positive charged surface: 453.521  Negative charged surface: 184.399  Volume: 358
  Hydrophobic surface: 499.895  Hydrophilic surface: 138.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.