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ACROSORGANICS-ZINC00121181

MMsINC code: MMs00004298

Type: Neutral
Formula: C20H17N4+
SMILES:   [N+]\1(=CN(N/C/1=N\c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H,(H,21,22)/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.57343  SlogP: 4.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029158  Sterimol/B1: 2.56142  Sterimol/B2: 2.94837  Sterimol/B3: 2.96621
  Sterimol/B4: 11.8239  Sterimol/L: 14.7623 
 
 Surface and Volume Properties
  Accessible surface: 575.557  Positive charged surface: 315.027  Negative charged surface: 260.53  Volume: 315.25
  Hydrophobic surface: 527.333  Hydrophilic surface: 48.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.