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CHEMBLOCK-ZINC00039666

 MMsINC code: MMs00488028
Type: Neutral
Formula: C8H7N3O
SMILES:   O\N=C\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H7N3O/c12-9-5-8-10-6-3-1-2-4-7(6)11-8/h1-5,12H,(H,10,11)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.164 g/mol  logS: -1.45773  SlogP: 1.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01607e-07  Sterimol/B1: 2.09765  Sterimol/B2: 2.09774  Sterimol/B3: 3.41646
  Sterimol/B4: 4.44842  Sterimol/L: 12.4602 
 
 Surface and Volume Properties
  Accessible surface: 357.005  Positive charged surface: 209.859  Negative charged surface: 147.145  Volume: 149
  Hydrophobic surface: 206.563  Hydrophilic surface: 150.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.