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PUBCHEM-ZINC05934280

 MMsINC code: MMs03452082
Type: Neutral
Formula: C17H20N6O2
SMILES:   O1C(n2c3ncnc(N)c3nc2)C(NCc2ccccc2)CC1CO
InChI:   InChI=1/C17H20N6O2/c18-15-14-16(21-9-20-15)23(10-22-14)17-13(6-12(8-24)25-17)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-13,17,19,24H,6-8H2,(H2,18,20,21)/t12-,13+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -3.10437  SlogP: 1.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772023  Sterimol/B1: 3.23183  Sterimol/B2: 3.44337  Sterimol/B3: 4.01324
  Sterimol/B4: 9.08943  Sterimol/L: 15.3089 
 
 Surface and Volume Properties
  Accessible surface: 584.27  Positive charged surface: 422.179  Negative charged surface: 162.091  Volume: 319.625
  Hydrophobic surface: 368.448  Hydrophilic surface: 215.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.