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CHEMBRIDGE-ZINC04990185

 MMsINC code: MMs00822515
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CN1CCN(CC1)C
InChI:   InChI=1/C12H17N3O2/c1-13-5-7-14(8-6-13)10-11-3-2-4-12(9-11)15(16)17/h2-4,9H,5-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.09329  SlogP: 1.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139906  Sterimol/B1: 2.68462  Sterimol/B2: 3.72282  Sterimol/B3: 4.72302
  Sterimol/B4: 4.93206  Sterimol/L: 14.1243 
 
 Surface and Volume Properties
  Accessible surface: 456.767  Positive charged surface: 316.18  Negative charged surface: 140.586  Volume: 229.875
  Hydrophobic surface: 364.564  Hydrophilic surface: 92.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00822516
CHEMBRIDGE-ZINC04990185