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ASINEX-ZINC04384323

 MMsINC code: MMs00328979
Type: Ionized
Formula: C9H7N4O2-
SMILES:   O=C([O-])C(n1nnnc1)c1ccccc1
InChI:   InChI=1/C9H8N4O2/c14-9(15)8(13-6-10-11-12-13)7-4-2-1-3-5-7/h1-6,8H,(H,14,15)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.181 g/mol  logS: -1.25366  SlogP: -0.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256641  Sterimol/B1: 3.35473  Sterimol/B2: 3.58703  Sterimol/B3: 4.21142
  Sterimol/B4: 4.80827  Sterimol/L: 10.6045 
 
 Surface and Volume Properties
  Accessible surface: 377.117  Positive charged surface: 149.914  Negative charged surface: 192.593  Volume: 178.875
  Hydrophobic surface: 252.463  Hydrophilic surface: 124.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00328978
ASINEX-ZINC04384323