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RSCI-ZINC00162105

 MMsINC code: MMs03911555
Type: Neutral
Formula: C17H17N4O+
SMILES:   O(C)c1ccc(cc1)\C=N\n1cn[n+](c1)-c1ccc(cc1)C
InChI:   InChI=1/C17H17N4O/c1-14-3-7-16(8-4-14)21-13-20(12-19-21)18-11-15-5-9-17(22-2)10-6-15/h3-13H,1-2H3/q+1/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.35 g/mol  logS: -4.10231  SlogP: 2.35902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143048  Sterimol/B1: 2.6121  Sterimol/B2: 2.91852  Sterimol/B3: 3.24198
  Sterimol/B4: 5.38109  Sterimol/L: 20.1429 
 
 Surface and Volume Properties
  Accessible surface: 575.6  Positive charged surface: 387.474  Negative charged surface: 188.126  Volume: 293.875
  Hydrophobic surface: 477.066  Hydrophilic surface: 98.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.