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PUBCHEM-ZINC06481966

 MMsINC code: MMs03758335
Type: Neutral
Formula: C11H17N3O4
SMILES:   OC1CC(CC1N1C=C(NC)C(=O)NC1=O)CO
InChI:   InChI=1/C11H17N3O4/c1-12-7-4-14(11(18)13-10(7)17)8-2-6(5-15)3-9(8)16/h4,6,8-9,12,15-16H,2-3,5H2,1H3,(H,13,17,18)/t6-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=49.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.36318  SlogP: -1.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102167  Sterimol/B1: 3.06368  Sterimol/B2: 3.5691  Sterimol/B3: 3.72679
  Sterimol/B4: 4.27464  Sterimol/L: 15.0997 
 
 Surface and Volume Properties
  Accessible surface: 457.915  Positive charged surface: 358.034  Negative charged surface: 99.8807  Volume: 231.5
  Hydrophobic surface: 250.811  Hydrophilic surface: 207.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.