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NCID-ZINC01632138

 MMsINC code: MMs02276826
Type: Ionized
Formula: C7H12N3O4-
SMILES:   O=C(NC)CN(CC(=O)[O-])C(=O)NC
InChI:   InChI=1/C7H13N3O4/c1-8-5(11)3-10(4-6(12)13)7(14)9-2/h3-4H2,1-2H3,(H,8,11)(H,9,14)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.00978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.19 g/mol  logS: 0.0728  SlogP: -2.8763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140557  Sterimol/B1: 2.60674  Sterimol/B2: 3.01262  Sterimol/B3: 3.78561
  Sterimol/B4: 7.50869  Sterimol/L: 11.3303 
 
 Surface and Volume Properties
  Accessible surface: 405.195  Positive charged surface: 291.32  Negative charged surface: 113.875  Volume: 181.125
  Hydrophobic surface: 228.774  Hydrophilic surface: 176.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02276825
NCID-ZINC01632138