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PUBCHEM-ZINC04204123

 MMsINC code: MMs03099996
Type: Ionized
Formula: C5H6N3O2-
SMILES:   O=C([O-])C(N)c1[nH]ccn1
InChI:   InChI=1/C5H7N3O2/c6-3(5(9)10)4-7-1-2-8-4/h1-3H,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=32.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.122 g/mol  logS: 0.25787  SlogP: -1.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145627  Sterimol/B1: 2.86881  Sterimol/B2: 3.06727  Sterimol/B3: 3.47443
  Sterimol/B4: 3.73444  Sterimol/L: 9.42995 
 
 Surface and Volume Properties
  Accessible surface: 298.458  Positive charged surface: 173.171  Negative charged surface: 125.287  Volume: 119.875
  Hydrophobic surface: 100.215  Hydrophilic surface: 198.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03099995
PUBCHEM-ZINC04204123