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CHEMBLOCK-ZINC01430238

 MMsINC code: MMs00523354
Type: Neutral
Formula: C19H17N7O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C19H17N7O/c1-27-12-8-6-11(7-9-12)16-13(10-21-25-16)17-23-18(20)24-19-22-14-4-2-3-5-15(14)26(17)19/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.393 g/mol  logS: -5.22347  SlogP: 2.6268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203406  Sterimol/B1: 2.11216  Sterimol/B2: 3.4864  Sterimol/B3: 5.92337
  Sterimol/B4: 7.52361  Sterimol/L: 15.0879 
 
 Surface and Volume Properties
  Accessible surface: 558.557  Positive charged surface: 362.346  Negative charged surface: 196.21  Volume: 328.25
  Hydrophobic surface: 318.92  Hydrophilic surface: 239.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.