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ENAMINE-ZINC03361079

 MMsINC code: MMs01395929
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1C=O
InChI:   InChI=1/C9H13N3O3/c1-5(2)3-12-7(10)6(4-13)8(14)11-9(12)15/h4-5H,3,10H2,1-2H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=8.01641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -1.12607  SlogP: -0.4366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0995578  Sterimol/B1: 2.39024  Sterimol/B2: 3.11466  Sterimol/B3: 4.01448
  Sterimol/B4: 5.14289  Sterimol/L: 11.7897 
 
 Surface and Volume Properties
  Accessible surface: 384.353  Positive charged surface: 254.749  Negative charged surface: 129.604  Volume: 190.125
  Hydrophobic surface: 141.827  Hydrophilic surface: 242.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.