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PUBCHEM-ZINC05112515

 MMsINC code: MMs03200950
Type: Neutral
Formula: C4H7N2O3-
SMILES:   O=C(NCC(=O)[O-])CN
InChI:   InChI=1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.111 g/mol  logS: 0.28924  SlogP: -3.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621818  Sterimol/B1: 2.50128  Sterimol/B2: 2.6767  Sterimol/B3: 3.59323
  Sterimol/B4: 3.99896  Sterimol/L: 10.0116 
 
 Surface and Volume Properties
  Accessible surface: 303.393  Positive charged surface: 187.283  Negative charged surface: 116.11  Volume: 113.375
  Hydrophobic surface: 96.4461  Hydrophilic surface: 206.9469
 
 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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Ions/Tautomers related molecules: no related molecules available.