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CHEMBLOCK-ZINC00086428

 MMsINC code: MMs00495446
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C1Nc2n(nc(c2C(=C1)C)C)C
InChI:   InChI=1/C9H11N3O/c1-5-4-7(13)10-9-8(5)6(2)11-12(9)3/h4H,1-3H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=40.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.50029  SlogP: 1.44312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401659  Sterimol/B1: 2.50439  Sterimol/B2: 2.51403  Sterimol/B3: 5.14192
  Sterimol/B4: 5.22569  Sterimol/L: 10.1766 
 
 Surface and Volume Properties
  Accessible surface: 362.803  Positive charged surface: 227.611  Negative charged surface: 135.192  Volume: 171.75
  Hydrophobic surface: 275.621  Hydrophilic surface: 87.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.