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KEYORGANICS-ZINC04023888

 MMsINC code: MMs02116497
Type: Tautomer
Formula: C18H18N4O3
SMILES:   OC1=CC(=O)N2C(c3c(CC2)cccc3)C1C(=O)Nc1[nH]nc(c1)C
InChI:   InChI=1/C18H18N4O3/c1-10-8-14(21-20-10)19-18(25)16-13(23)9-15(24)22-7-6-11-4-2-3-5-12(11)17(16)22/h2-5,8-9,16-17,23H,6-7H2,1H3,(H2,19,20,21,25)/t16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -2.75123  SlogP: 1.94979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16821  Sterimol/B1: 2.26141  Sterimol/B2: 5.04223  Sterimol/B3: 5.21281
  Sterimol/B4: 6.30028  Sterimol/L: 13.622 
 
 Surface and Volume Properties
  Accessible surface: 528.867  Positive charged surface: 333.035  Negative charged surface: 195.832  Volume: 304.625
  Hydrophobic surface: 366.776  Hydrophilic surface: 162.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02116496
KEYORGANICS-ZINC04023888