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PUBCHEM-ZINC00330407

 MMsINC code: MMs02656465
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1N(C)C(=O)N(CCC)C(NC)=C1
InChI:   InChI=1/C9H15N3O2/c1-4-5-12-7(10-2)6-8(13)11(3)9(12)14/h6,10H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=-11.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -0.85175  SlogP: 0.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790844  Sterimol/B1: 2.46247  Sterimol/B2: 2.5378  Sterimol/B3: 3.09089
  Sterimol/B4: 6.94192  Sterimol/L: 11.3138 
 
 Surface and Volume Properties
  Accessible surface: 401.335  Positive charged surface: 310.109  Negative charged surface: 91.2261  Volume: 191.5
  Hydrophobic surface: 292.138  Hydrophilic surface: 109.197
 
 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.