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CHEMSTAR-ZINC04065884

 MMsINC code: MMs01094475
Type: Tautomer
Formula: C7H6N7-
SMILES:   n1nn[n-]c1N\N=C/c1ccncc1
InChI:   InChI=1/C7H6N7/c1-3-8-4-2-6(1)5-9-10-7-11-13-14-12-7/h1-5H,(H-,10,11,12,13,14)/q-1/b9-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.174 g/mol  logS: -0.32548  SlogP: -0.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050538  Sterimol/B1: 2.6554  Sterimol/B2: 3.03601  Sterimol/B3: 3.1084
  Sterimol/B4: 5.13586  Sterimol/L: 12.8863 
 
 Surface and Volume Properties
  Accessible surface: 374.249  Positive charged surface: 192.982  Negative charged surface: 181.268  Volume: 165.5
  Hydrophobic surface: 176.228  Hydrophilic surface: 198.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01094474
CHEMSTAR-ZINC04065884