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NCID-ZINC01605461

 MMsINC code: MMs02257663
Type: Ionized
Formula: C5H7N2O3-
SMILES:   O=C1NCNC(C1)C(=O)[O-]
InChI:   InChI=1/C5H8N2O3/c8-4-1-3(5(9)10)6-2-7-4/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.06984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.122 g/mol  logS: 0.4774  SlogP: -2.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381634  Sterimol/B1: 2.44582  Sterimol/B2: 2.9939  Sterimol/B3: 3.86574
  Sterimol/B4: 4.437  Sterimol/L: 8.6082 
 
 Surface and Volume Properties
  Accessible surface: 290.514  Positive charged surface: 170.05  Negative charged surface: 120.464  Volume: 120.125
  Hydrophobic surface: 100.399  Hydrophilic surface: 190.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02257662
NCID-ZINC01605461