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CHEMBRIDGE-ZINC02902568

 MMsINC code: MMs00739472
Type: Neutral
Formula: C12H17N3O3
SMILES:   O=C(NCCCN(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H17N3O3/c1-14(2)9-3-8-13-12(16)10-4-6-11(7-5-10)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -2.4209  SlogP: 1.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210499  Sterimol/B1: 2.35005  Sterimol/B2: 3.69289  Sterimol/B3: 4.05118
  Sterimol/B4: 4.2043  Sterimol/L: 17.4585 
 
 Surface and Volume Properties
  Accessible surface: 500.411  Positive charged surface: 326.72  Negative charged surface: 173.691  Volume: 242.125
  Hydrophobic surface: 373.167  Hydrophilic surface: 127.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00739473
CHEMBRIDGE-ZINC02902568