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CHEMDIV-ZINC00213811

 MMsINC code: MMs00841244
Type: Neutral
Formula: C13H17N5
SMILES:   [nH]1c2ncnc(NCCC=3CCCCC=3)c2nc1
InChI:   InChI=1/C13H17N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h4,8-9H,1-3,5-7H2,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.314 g/mol  logS: -3.54701  SlogP: 2.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604217  Sterimol/B1: 2.32283  Sterimol/B2: 3.2314  Sterimol/B3: 3.64665
  Sterimol/B4: 6.33247  Sterimol/L: 15.7236 
 
 Surface and Volume Properties
  Accessible surface: 492.088  Positive charged surface: 400.386  Negative charged surface: 91.702  Volume: 243.25
  Hydrophobic surface: 343.174  Hydrophilic surface: 148.914
 
 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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Ions/Tautomers related molecules: no related molecules available.