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NCID-ZINC01651834

 MMsINC code: MMs02291117
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1N(CCC)C(=O)N(CC)C(N)=C1
InChI:   InChI=1/C9H15N3O2/c1-3-5-12-8(13)6-7(10)11(4-2)9(12)14/h6H,3-5,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=-17.4002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -1.10338  SlogP: 0.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746394  Sterimol/B1: 2.53512  Sterimol/B2: 3.18049  Sterimol/B3: 3.31611
  Sterimol/B4: 5.20334  Sterimol/L: 11.8437 
 
 Surface and Volume Properties
  Accessible surface: 396.169  Positive charged surface: 277.024  Negative charged surface: 119.144  Volume: 190.75
  Hydrophobic surface: 240.062  Hydrophilic surface: 156.107
 
 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.