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ASINEX-ZINC04905664

 MMsINC code: MMs00401063
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NN
InChI:   InChI=1/C19H20N4O3/c20-23-18(24)17(10-14-11-21-16-9-5-4-8-15(14)16)22-19(25)26-12-13-6-2-1-3-7-13/h1-9,11,17,21H,10,12,20H2,(H,22,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.98559  SlogP: 2.26167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950876  Sterimol/B1: 3.51536  Sterimol/B2: 4.0162  Sterimol/B3: 6.08126
  Sterimol/B4: 7.02808  Sterimol/L: 15.1211 
 
 Surface and Volume Properties
  Accessible surface: 626.328  Positive charged surface: 373.947  Negative charged surface: 249.787  Volume: 334.5
  Hydrophobic surface: 418.466  Hydrophilic surface: 207.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.