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SIAL-ZINC00402576

 MMsINC code: MMs03912642
Type: Neutral
Formula: C16H16N3O+
SMILES:   O(C)c1ccc(-n2cn[n+](c2)Cc2ccccc2)cc1
InChI:   InChI=1/C16H16N3O/c1-20-16-9-7-15(8-10-16)18-12-17-19(13-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.324 g/mol  logS: -3.38915  SlogP: 2.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576207  Sterimol/B1: 2.75079  Sterimol/B2: 3.24172  Sterimol/B3: 4.3173
  Sterimol/B4: 5.18897  Sterimol/L: 17.1563 
 
 Surface and Volume Properties
  Accessible surface: 526.552  Positive charged surface: 354.497  Negative charged surface: 172.055  Volume: 268.25
  Hydrophobic surface: 449.111  Hydrophilic surface: 77.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.