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PHARMEK-ZINC01268716

 MMsINC code: MMs02619947
Type: Neutral
Formula: C16H17N5O
SMILES:   O=C1N=C(NC(=C1)CCC)\N=C/1\N=C(c2c(N\1)cccc2)C
InChI:   InChI=1/C16H17N5O/c1-3-6-11-9-14(22)20-16(18-11)21-15-17-10(2)12-7-4-5-8-13(12)19-15/h4-5,7-9H,3,6H2,1-2H3,(H2,17,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.346 g/mol  logS: -4.44875  SlogP: 2.4469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488778  Sterimol/B1: 2.45615  Sterimol/B2: 4.18401  Sterimol/B3: 5.24945
  Sterimol/B4: 5.57374  Sterimol/L: 16.6964 
 
 Surface and Volume Properties
  Accessible surface: 552.295  Positive charged surface: 331.08  Negative charged surface: 221.215  Volume: 282.875
  Hydrophobic surface: 391.602  Hydrophilic surface: 160.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.