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ASINEX-ZINC04384324

 MMsINC code: MMs00328980
Type: Neutral
Formula: C9H8N4O2
SMILES:   OC(=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)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.189 g/mol  logS: -0.99321  SlogP: 0.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275382  Sterimol/B1: 3.20952  Sterimol/B2: 3.69097  Sterimol/B3: 4.08593
  Sterimol/B4: 4.14223  Sterimol/L: 10.3587 
 
 Surface and Volume Properties
  Accessible surface: 380.014  Positive charged surface: 171.668  Negative charged surface: 174.158  Volume: 179.5
  Hydrophobic surface: 245.727  Hydrophilic surface: 134.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00328981
ASINEX-ZINC04384324