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PUBCHEM-ZINC04350869

 MMsINC code: MMs03115960
Type: Ionized
Formula: C13H15N2O2-
SMILES:   O=C([O-])c1ccccc1NN=C1CCCCC1
InChI:   InChI=1/C13H16N2O2/c16-13(17)11-8-4-5-9-12(11)15-14-10-6-2-1-3-7-10/h4-5,8-9,15H,1-3,6-7H2,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=37.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.275 g/mol  logS: -2.5991  SlogP: 1.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406193  Sterimol/B1: 2.76877  Sterimol/B2: 3.40666  Sterimol/B3: 3.53268
  Sterimol/B4: 5.83687  Sterimol/L: 13.7344 
 
 Surface and Volume Properties
  Accessible surface: 455.3  Positive charged surface: 282.57  Negative charged surface: 172.729  Volume: 230.125
  Hydrophobic surface: 367.325  Hydrophilic surface: 87.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03115959
PUBCHEM-ZINC04350869