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PUBCHEM-ZINC06488261

 MMsINC code: MMs03763003
Type: Ionized
Formula: C11H14N3O2-
SMILES:   O=C([O-])c1nc(N2CCCCC2C)cnc1
InChI:   InChI=1/C11H15N3O2/c1-8-4-2-3-5-14(8)10-7-12-6-9(13-10)11(15)16/h6-8H,2-5H2,1H3,(H,15,16)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=72.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -0.5714  SlogP: 0.2189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925769  Sterimol/B1: 2.41829  Sterimol/B2: 2.73464  Sterimol/B3: 3.76472
  Sterimol/B4: 6.20469  Sterimol/L: 12.9381 
 
 Surface and Volume Properties
  Accessible surface: 412.753  Positive charged surface: 289.661  Negative charged surface: 123.092  Volume: 209.875
  Hydrophobic surface: 273.37  Hydrophilic surface: 139.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03763002
PUBCHEM-ZINC06488261