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CHEMBRIDGE-ZINC04706824

 MMsINC code: MMs00779246
Type: Ionized
Formula: C16H19N4O3+
SMILES:   O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])c(NCC[NH3+])cc1
InChI:   InChI=1/C16H18N4O3/c1-11-2-5-13(6-3-11)19-16(21)12-4-7-14(18-9-8-17)15(10-12)20(22)23/h2-7,10,18H,8-9,17H2,1H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -4.08245  SlogP: 1.80932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156786  Sterimol/B1: 2.68577  Sterimol/B2: 2.70844  Sterimol/B3: 3.12407
  Sterimol/B4: 6.59054  Sterimol/L: 19.4105 
 
 Surface and Volume Properties
  Accessible surface: 583.659  Positive charged surface: 361.874  Negative charged surface: 221.784  Volume: 300.375
  Hydrophobic surface: 382.012  Hydrophilic surface: 201.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00779245
CHEMBRIDGE-ZINC04706824