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NCID-ZINC01635300

 MMsINC code: MMs02279073
Type: Neutral
Formula: C12H19N3O3
SMILES:   O=C1NC(=O)N(C=C1C)C(C(=O)N(CC)CC)C
InChI:   InChI=1/C12H19N3O3/c1-5-14(6-2)11(17)9(4)15-7-8(3)10(16)13-12(15)18/h7,9H,5-6H2,1-4H3,(H,13,16,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -1.37222  SlogP: 0.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137482  Sterimol/B1: 2.50985  Sterimol/B2: 3.02094  Sterimol/B3: 4.86873
  Sterimol/B4: 6.48721  Sterimol/L: 13.1878 
 
 Surface and Volume Properties
  Accessible surface: 475.931  Positive charged surface: 308.635  Negative charged surface: 167.295  Volume: 244.625
  Hydrophobic surface: 296.991  Hydrophilic surface: 178.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.