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NCID-ZINC01560001

 MMsINC code: MMs02222517
Type: Neutral
Formula: C10H16N2O2
SMILES:   O=C1NC(=O)NC=C1CCCC(C)C
InChI:   InChI=1/C10H16N2O2/c1-7(2)4-3-5-8-6-11-10(14)12-9(8)13/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-12.3088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.25 g/mol  logS: -3.0061  SlogP: 1.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869033  Sterimol/B1: 3.04347  Sterimol/B2: 3.39457  Sterimol/B3: 3.50543
  Sterimol/B4: 3.93537  Sterimol/L: 13.8317 
 
 Surface and Volume Properties
  Accessible surface: 417.969  Positive charged surface: 275.616  Negative charged surface: 142.352  Volume: 197.25
  Hydrophobic surface: 224.012  Hydrophilic surface: 193.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.