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AURORAFEINCHEMIE-ZINC03334938

 MMsINC code: MMs00455998
Type: Neutral
Formula: C20H18N4O3
SMILES:   O(C(=O)C(NC(=O)c1cc2nc[nH]c2cc1)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H18N4O3/c1-27-20(26)18(9-13-10-21-15-5-3-2-4-14(13)15)24-19(25)12-6-7-16-17(8-12)23-11-22-16/h2-8,10-11,18,21H,9H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -4.47815  SlogP: 2.55827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123258  Sterimol/B1: 1.969  Sterimol/B2: 3.72546  Sterimol/B3: 4.18439
  Sterimol/B4: 11.2619  Sterimol/L: 16.1252 
 
 Surface and Volume Properties
  Accessible surface: 623.363  Positive charged surface: 402.752  Negative charged surface: 216.448  Volume: 338.75
  Hydrophobic surface: 469.417  Hydrophilic surface: 153.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.