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ASINEX-ZINC04218280

 MMsINC code: MMs00319084
Type: Neutral
Formula: C10H10N4O2
SMILES:   OC(=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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -1.05468  SlogP: 0.63697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122319  Sterimol/B1: 3.1641  Sterimol/B2: 3.44846  Sterimol/B3: 4.00662
  Sterimol/B4: 4.69427  Sterimol/L: 11.8529 
 
 Surface and Volume Properties
  Accessible surface: 400.44  Positive charged surface: 200.664  Negative charged surface: 169.939  Volume: 195.75
  Hydrophobic surface: 272.339  Hydrophilic surface: 128.101
 
 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


MMs00319085
ASINEX-ZINC04218280