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NCID-ZINC03776168

 MMsINC code: MMs02380974
Type: Ionized
Formula: C12H22N3O2-
SMILES:   O=C([O-])CCCCCCCCCCCN=[N+]=[N-]
InChI:   InChI=1/C12H23N3O2/c13-15-14-11-9-7-5-3-1-2-4-6-8-10-12(16)17/h1-11H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.70384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -3.5915  SlogP: 2.9476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018255  Sterimol/B1: 2.36912  Sterimol/B2: 2.38401  Sterimol/B3: 2.86695
  Sterimol/B4: 3.09499  Sterimol/L: 22.0261 
 
 Surface and Volume Properties
  Accessible surface: 552.787  Positive charged surface: 367.78  Negative charged surface: 185.007  Volume: 254
  Hydrophobic surface: 360.924  Hydrophilic surface: 191.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02380973
NCID-ZINC03776168