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CHEMBRIDGE-ZINC04785017

 MMsINC code: MMs00786694
Type: Neutral
Formula: C12H17N3O3
SMILES:   O=C(NCCN(C)C)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)12(16)13-7-8-14(2)3/h4-6H,7-8H2,1-3H3,(H,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -2.3796  SlogP: 1.19462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291069  Sterimol/B1: 1.97579  Sterimol/B2: 2.82377  Sterimol/B3: 3.45966
  Sterimol/B4: 6.80261  Sterimol/L: 16.2133 
 
 Surface and Volume Properties
  Accessible surface: 480.915  Positive charged surface: 323.706  Negative charged surface: 157.209  Volume: 241.75
  Hydrophobic surface: 374.916  Hydrophilic surface: 105.999
 
 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


MMs00786695
CHEMBRIDGE-ZINC04785017