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SPECS-ZINC00480029

 MMsINC code: MMs03932997
Type: Neutral
Formula: C9H11N3O
SMILES:   O=C1Nc2n(nc(c2)C)C(=C1)CC
InChI:   InChI=1/C9H11N3O/c1-3-7-5-9(13)10-8-4-6(2)11-12(7)8/h4-5H,3H2,1-2H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=27.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.47101  SlogP: 1.39452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705907  Sterimol/B1: 2.11995  Sterimol/B2: 2.42327  Sterimol/B3: 3.43689
  Sterimol/B4: 7.17002  Sterimol/L: 10.3641 
 
 Surface and Volume Properties
  Accessible surface: 378.921  Positive charged surface: 227.395  Negative charged surface: 151.526  Volume: 171.5
  Hydrophobic surface: 266.112  Hydrophilic surface: 112.809
 
 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.