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NCID-ZINC01558705

 MMsINC code: MMs02221642
Type: Ionized
Formula: C5H6N3O4-
SMILES:   O=C1NC(=O)NC(C(=O)[O-])C1N
InChI:   InChI=1/C5H7N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,6H2,(H,10,11)(H2,7,8,9,12)/p-1/t1-,2-/m0/s1

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Potential Energy
Epot(MMFF94)=5.88276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.12 g/mol  logS: -0.08813  SlogP: -3.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292569  Sterimol/B1: 2.53183  Sterimol/B2: 3.7572  Sterimol/B3: 4.05722
  Sterimol/B4: 4.94517  Sterimol/L: 9.12974 
 
 Surface and Volume Properties
  Accessible surface: 306.877  Positive charged surface: 158.437  Negative charged surface: 148.439  Volume: 132.75
  Hydrophobic surface: 35.5413  Hydrophilic surface: 271.3357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02221641
NCID-ZINC01558705