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CHEMBRIDGE-ZINC01233361

MMsINC code: MMs00693047

Type: Neutral
Formula: C13H14N5O+
SMILES:   O=C1NC(=Nc2[n+](cn(c12)Cc1ccccc1)C)N
InChI:   InChI=1/C13H13N5O/c1-17-8-18(7-9-5-3-2-4-6-9)10-11(17)15-13(14)16-12(10)19/h2-6,8H,7H2,1H3,(H2-,14,15,16,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.289 g/mol  logS: -2.73859  SlogP: 0.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124402  Sterimol/B1: 2.39831  Sterimol/B2: 2.84343  Sterimol/B3: 4.44836
  Sterimol/B4: 7.34934  Sterimol/L: 12.7759 
 
 Surface and Volume Properties
  Accessible surface: 468  Positive charged surface: 348.125  Negative charged surface: 119.875  Volume: 239.75
  Hydrophobic surface: 263.755  Hydrophilic surface: 204.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.