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ASINEX-ZINC00787486

 MMsINC code: MMs00164220
Type: Neutral
Formula: C11H9IN4O2
SMILES:   Ic1cn[nH]c1C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C11H9IN4O2/c12-8-6-14-15-10(8)11(18)16-13-5-7-3-1-2-4-9(7)17/h1-6,17H,(H,14,15)(H,16,18)/b13-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.123 g/mol  logS: -2.75668  SlogP: 1.4838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00167718  Sterimol/B1: 2.25507  Sterimol/B2: 2.46093  Sterimol/B3: 2.96963
  Sterimol/B4: 6.2045  Sterimol/L: 15.9941 
 
 Surface and Volume Properties
  Accessible surface: 491.136  Positive charged surface: 253.607  Negative charged surface: 237.529  Volume: 240.625
  Hydrophobic surface: 330.711  Hydrophilic surface: 160.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.