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NCID-ZINC01718603

 MMsINC code: MMs02343910
Type: Ionized
Formula: C8H10N3O2-
SMILES:   O=C([O-])CN(CCC#N)CCC#N
InChI:   InChI=1/C8H11N3O2/c9-3-1-5-11(6-2-4-10)7-8(12)13/h1-2,5-7H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -0.2633  SlogP: -1.13433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15862  Sterimol/B1: 2.89671  Sterimol/B2: 3.45099  Sterimol/B3: 3.6004
  Sterimol/B4: 5.39284  Sterimol/L: 12.3816 
 
 Surface and Volume Properties
  Accessible surface: 394.813  Positive charged surface: 227.766  Negative charged surface: 167.048  Volume: 175.375
  Hydrophobic surface: 144.541  Hydrophilic surface: 250.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02343909
NCID-ZINC01718603