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ASINEX-ZINC04218280

 MMsINC code: MMs00319085
Type: Ionized
Formula: C10H9N4O2-
SMILES:   O=C([O-])C(n1nnnc1)Cc1ccccc1
InChI:   InChI=1/C10H10N4O2/c15-10(16)9(14-7-11-12-13-14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.208 g/mol  logS: -1.31513  SlogP: -0.69773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143568  Sterimol/B1: 3.39107  Sterimol/B2: 3.42886  Sterimol/B3: 3.9951
  Sterimol/B4: 4.403  Sterimol/L: 11.0017 
 
 Surface and Volume Properties
  Accessible surface: 400.253  Positive charged surface: 172.183  Negative charged surface: 196.079  Volume: 195.625
  Hydrophobic surface: 273.241  Hydrophilic surface: 127.012
 
 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:


MMs00319084
ASINEX-ZINC04218280