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CHEMBRIDGE-ZINC03877860

 MMsINC code: MMs00755729
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C11H15N3O2/c1-12-6-8-13(9-7-12)10-2-4-11(5-3-10)14(15)16/h2-5H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.14925  SlogP: 1.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376718  Sterimol/B1: 2.70944  Sterimol/B2: 3.23945  Sterimol/B3: 3.53789
  Sterimol/B4: 3.68036  Sterimol/L: 14.2147 
 
 Surface and Volume Properties
  Accessible surface: 421.889  Positive charged surface: 281.319  Negative charged surface: 140.57  Volume: 211.25
  Hydrophobic surface: 323.935  Hydrophilic surface: 97.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00755730
CHEMBRIDGE-ZINC03877860