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CHEMBRIDGE-ZINC04987414

 MMsINC code: MMs00820351
Type: Neutral
Formula: C13H17N3O3
SMILES:   O=C(N)C1CCCN(C1)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H17N3O3/c14-13(17)11-5-3-7-15(9-11)8-10-4-1-2-6-12(10)16(18)19/h1-2,4,6,11H,3,5,7-9H2,(H2,14,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.63398  SlogP: 1.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118919  Sterimol/B1: 2.95638  Sterimol/B2: 3.39262  Sterimol/B3: 3.71148
  Sterimol/B4: 6.22515  Sterimol/L: 14.2832 
 
 Surface and Volume Properties
  Accessible surface: 463.665  Positive charged surface: 287.889  Negative charged surface: 175.776  Volume: 245.25
  Hydrophobic surface: 298.368  Hydrophilic surface: 165.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00820352
CHEMBRIDGE-ZINC04987414