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KEYORGANICS-ZINC03883990

 MMsINC code: MMs02114236
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCCC2)cc1N
InChI:   InChI=1/C11H15N3O2/c12-10-8-9(4-5-11(10)14(15)16)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.57755  SlogP: 2.1673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502246  Sterimol/B1: 2.67233  Sterimol/B2: 3.03582  Sterimol/B3: 3.12003
  Sterimol/B4: 5.40389  Sterimol/L: 13.4643 
 
 Surface and Volume Properties
  Accessible surface: 416.355  Positive charged surface: 266.467  Negative charged surface: 149.888  Volume: 208.125
  Hydrophobic surface: 278.249  Hydrophilic surface: 138.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.