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NCID-ZINC05086253

 MMsINC code: MMs02439305
Type: Tautomer
Formula: C13H15N5
SMILES:   [nH]1c2ncnc(NCC=3CC=CCC=3C)c2nc1
InChI:   InChI=1/C13H15N5/c1-9-4-2-3-5-10(9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-3,7-8H,4-6H2,1H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.298 g/mol  logS: -3.15742  SlogP: 2.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131002  Sterimol/B1: 2.49123  Sterimol/B2: 2.79873  Sterimol/B3: 5.41839
  Sterimol/B4: 6.01425  Sterimol/L: 13.6375 
 
 Surface and Volume Properties
  Accessible surface: 472.554  Positive charged surface: 377.191  Negative charged surface: 95.3636  Volume: 235.5
  Hydrophobic surface: 306.35  Hydrophilic surface: 166.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02439304
NCID-ZINC05086253