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PUBCHEM-ZINC05426231

 MMsINC code: MMs03266921
Type: Ionized
Formula: C6H10N3O2-
SMILES:   O=C([O-])C1NC(=NCCC1)N
InChI:   InChI=1/C6H11N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h4H,1-3H2,(H,10,11)(H3,7,8,9)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.38987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.165 g/mol  logS: -0.61376  SlogP: -2.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163541  Sterimol/B1: 2.55528  Sterimol/B2: 2.65012  Sterimol/B3: 3.37331
  Sterimol/B4: 6.41555  Sterimol/L: 9.64845 
 
 Surface and Volume Properties
  Accessible surface: 323.678  Positive charged surface: 223.51  Negative charged surface: 100.168  Volume: 141
  Hydrophobic surface: 142.066  Hydrophilic surface: 181.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03266920
PUBCHEM-ZINC05426231