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ASINEX-ZINC00190751

 MMsINC code: MMs00088670
Type: Neutral
Formula: C10H9N3O2
SMILES:   OC(=O)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C10H9N3O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -1.54033  SlogP: 1.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228647  Sterimol/B1: 2.47384  Sterimol/B2: 2.57384  Sterimol/B3: 3.47019
  Sterimol/B4: 4.02585  Sterimol/L: 13.4398 
 
 Surface and Volume Properties
  Accessible surface: 391.609  Positive charged surface: 219.037  Negative charged surface: 172.572  Volume: 182.375
  Hydrophobic surface: 244.943  Hydrophilic surface: 146.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00088671
ASINEX-ZINC00190751