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NIH-ZINC02874635

 MMsINC code: MMs02524653
Type: Neutral
Formula: C10H15N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(=C1)C(=O)NC(C)C
InChI:   InChI=1/C10H15N3O3/c1-6(2)11-9(15)7-5-8(14)13(4)10(16)12(7)3/h5-6H,1-4H3,(H,11,15)

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Potential Energy
Epot(MMFF94)=10.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.32686  SlogP: -0.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525149  Sterimol/B1: 2.23637  Sterimol/B2: 4.00524  Sterimol/B3: 4.21279
  Sterimol/B4: 5.0406  Sterimol/L: 13.2812 
 
 Surface and Volume Properties
  Accessible surface: 434.039  Positive charged surface: 313.138  Negative charged surface: 120.901  Volume: 212.5
  Hydrophobic surface: 290.043  Hydrophilic surface: 143.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.