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NCID-ZINC06006962

 MMsINC code: MMs02516315
Type: Neutral
Formula: C17H20N6O
SMILES:   OCCN(\[N+](=C\c1ncccc1)\[CH-]c1ncccc1)C=1NCCN=1
InChI:   InChI=1/C17H20N6O/c24-12-11-23(17-20-9-10-21-17)22(13-15-5-1-3-7-18-15)14-16-6-2-4-8-19-16/h1-8,13-14,24H,9-12H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.388 g/mol  logS: -0.95517  SlogP: 0.28659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248662  Sterimol/B1: 2.76234  Sterimol/B2: 2.85201  Sterimol/B3: 5.96968
  Sterimol/B4: 6.87648  Sterimol/L: 14.4621 
 
 Surface and Volume Properties
  Accessible surface: 535.666  Positive charged surface: 392.341  Negative charged surface: 143.325  Volume: 313.625
  Hydrophobic surface: 458.357  Hydrophilic surface: 77.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.