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NCID-ZINC01696258

 MMsINC code: MMs02327039
Type: Neutral
Formula: C12H10N4O
SMILES:   O=C1N=CN(c2nc[nH]c12)Cc1ccccc1
InChI:   InChI=1/C12H10N4O/c17-12-10-11(14-7-13-10)16(8-15-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.239 g/mol  logS: -2.81804  SlogP: 1.8648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132004  Sterimol/B1: 2.52945  Sterimol/B2: 3.74375  Sterimol/B3: 4.61242
  Sterimol/B4: 5.06889  Sterimol/L: 11.5877 
 
 Surface and Volume Properties
  Accessible surface: 415.358  Positive charged surface: 263.111  Negative charged surface: 152.247  Volume: 209.375
  Hydrophobic surface: 271.221  Hydrophilic surface: 144.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.