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PUBCHEM-ZINC05934190

 MMsINC code: MMs03452007
Type: Neutral
Formula: C17H20N6O2
SMILES:   O1C(CN(CC1n1c2ncnc(N)c2nc1)Cc1ccccc1)CO
InChI:   InChI=1/C17H20N6O2/c18-16-15-17(20-10-19-16)23(11-21-15)14-8-22(7-13(9-24)25-14)6-12-4-2-1-3-5-12/h1-5,10-11,13-14,24H,6-9H2,(H2,18,19,20)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -3.03355  SlogP: 1.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669516  Sterimol/B1: 2.96687  Sterimol/B2: 3.32557  Sterimol/B3: 3.98836
  Sterimol/B4: 7.80105  Sterimol/L: 17.5142 
 
 Surface and Volume Properties
  Accessible surface: 597.388  Positive charged surface: 441.632  Negative charged surface: 155.756  Volume: 318
  Hydrophobic surface: 376.797  Hydrophilic surface: 220.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.