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CHEMBLOCK-ZINC01304658

 MMsINC code: MMs00518190
Type: Neutral
Formula: C8H7N3O2
SMILES:   OC(=O)c1cc(N)c2nc[nH]c2c1
InChI:   InChI=1/C8H7N3O2/c9-5-1-4(8(12)13)2-6-7(5)11-3-10-6/h1-3H,9H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -1.49486  SlogP: 0.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09333e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09811  Sterimol/B3: 3.75406
  Sterimol/B4: 4.84756  Sterimol/L: 11.6984 
 
 Surface and Volume Properties
  Accessible surface: 348.447  Positive charged surface: 234.062  Negative charged surface: 114.385  Volume: 153.125
  Hydrophobic surface: 144.487  Hydrophilic surface: 203.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00518191
CHEMBLOCK-ZINC01304658