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CHEMDIV-ZINC00244067

 MMsINC code: MMs00845539
Type: Neutral
Formula: C12H10N3+
SMILES:   [nH+]1c2ncccc2[nH]c1-c1ccccc1
InChI:   InChI=1/C12H9N3/c1-2-5-9(6-3-1)11-14-10-7-4-8-13-12(10)15-11/h1-8H,(H,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.233 g/mol  logS: -4.44477  SlogP: 2.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152729  Sterimol/B1: 2.44118  Sterimol/B2: 2.45133  Sterimol/B3: 3.61068
  Sterimol/B4: 3.6944  Sterimol/L: 13.7691 
 
 Surface and Volume Properties
  Accessible surface: 404.449  Positive charged surface: 256.895  Negative charged surface: 147.553  Volume: 194.875
  Hydrophobic surface: 315.947  Hydrophilic surface: 88.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00845540
CHEMDIV-ZINC00244067