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CHEMBLOCK-ZINC04629560

 MMsINC code: MMs00567131
Type: Neutral
Formula: C11H8N3O+
SMILES:   O=C1Nc2[n+](-c3ncccc13)cccc2
InChI:   InChI=1/C11H7N3O/c15-11-8-4-3-6-12-10(8)14-7-2-1-5-9(14)13-11/h1-7H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.205 g/mol  logS: -1.50909  SlogP: 0.924  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.0836e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09886  Sterimol/B3: 3.79756
  Sterimol/B4: 5.18864  Sterimol/L: 11.9829 
 
 Surface and Volume Properties
  Accessible surface: 371.752  Positive charged surface: 238.536  Negative charged surface: 133.216  Volume: 182
  Hydrophobic surface: 263.357  Hydrophilic surface: 108.395
 
 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.