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CHEMBLOCK-ZINC04380121

 MMsINC code: MMs00549586
Type: Neutral
Formula: C14H17N5O
SMILES:   Oc1ccc(N=Nc2[nH]nc(n2)C2CCCCC2)cc1
InChI:   InChI=1/C14H17N5O/c20-12-8-6-11(7-9-12)16-18-14-15-13(17-19-14)10-4-2-1-3-5-10/h6-10,20H,1-5H2,(H,15,17,19)/b18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.324 g/mol  logS: -3.95542  SlogP: 3.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371683  Sterimol/B1: 2.53604  Sterimol/B2: 3.62289  Sterimol/B3: 3.64947
  Sterimol/B4: 5.2427  Sterimol/L: 18.2469 
 
 Surface and Volume Properties
  Accessible surface: 521.999  Positive charged surface: 353.19  Negative charged surface: 168.809  Volume: 260.375
  Hydrophobic surface: 389.593  Hydrophilic surface: 132.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.