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PUBCHEM-ZINC03075394

 MMsINC code: MMs02990014
Type: Ionized
Formula: C6H10N3O2-
SMILES:   O=C([O-])CCNC=1NCCN=1
InChI:   InChI=1/C6H11N3O2/c10-5(11)1-2-7-6-8-3-4-9-6/h1-4H2,(H,10,11)(H2,7,8,9)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.165 g/mol  logS: 0.01385  SlogP: -2.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383103  Sterimol/B1: 2.37659  Sterimol/B2: 2.37851  Sterimol/B3: 2.87246
  Sterimol/B4: 3.92949  Sterimol/L: 12.1503 
 
 Surface and Volume Properties
  Accessible surface: 354.259  Positive charged surface: 260.052  Negative charged surface: 94.2067  Volume: 142.375
  Hydrophobic surface: 166.399  Hydrophilic surface: 187.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02990013
PUBCHEM-ZINC03075394