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CHEMBRIDGE-ZINC04674650

 MMsINC code: MMs00775880
Type: Ionized
Formula: C11H17N4O2+
SMILES:   O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC
InChI:   InChI=1/C11H16N4O2/c1-12-10-8-9(2-3-11(10)15(16)17)14-6-4-13-5-7-14/h2-3,8,12-13H,4-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -1.79037  SlogP: 0.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645286  Sterimol/B1: 2.10161  Sterimol/B2: 3.12603  Sterimol/B3: 3.7674
  Sterimol/B4: 7.37371  Sterimol/L: 12.8945 
 
 Surface and Volume Properties
  Accessible surface: 452.843  Positive charged surface: 343.421  Negative charged surface: 109.422  Volume: 227.75
  Hydrophobic surface: 298.364  Hydrophilic surface: 154.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs00775879
CHEMBRIDGE-ZINC04674650