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NCID-ZINC01576931

 MMsINC code: MMs02235351
Type: Neutral
Formula: C10H12N4O3
SMILES:   O(C(=O)C)CCn1ncc(C#N)c1NC(=O)C
InChI:   InChI=1/C10H12N4O3/c1-7(15)13-10-9(5-11)6-12-14(10)3-4-17-8(2)16/h6H,3-4H2,1-2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=52.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -1.0021  SlogP: 0.542684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818598  Sterimol/B1: 2.05422  Sterimol/B2: 3.15218  Sterimol/B3: 3.44458
  Sterimol/B4: 8.10314  Sterimol/L: 14.4172 
 
 Surface and Volume Properties
  Accessible surface: 474.932  Positive charged surface: 294.582  Negative charged surface: 180.35  Volume: 217.625
  Hydrophobic surface: 293.011  Hydrophilic surface: 181.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.