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IBS-ZINC02196192

 MMsINC code: MMs01798891
Type: Neutral
Formula: C15H17N5O2
SMILES:   O(CCNc1ncnc2n(ncc12)-c1ccccc1)CCO
InChI:   InChI=1/C15H17N5O2/c21-7-9-22-8-6-16-14-13-10-19-20(15(13)18-11-17-14)12-4-2-1-3-5-12/h1-5,10-11,21H,6-9H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.10065  SlogP: 1.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332912  Sterimol/B1: 3.39191  Sterimol/B2: 3.46395  Sterimol/B3: 3.59283
  Sterimol/B4: 5.58786  Sterimol/L: 17.729 
 
 Surface and Volume Properties
  Accessible surface: 577.596  Positive charged surface: 425.672  Negative charged surface: 145.9  Volume: 283.75
  Hydrophobic surface: 439.617  Hydrophilic surface: 137.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.