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KEYORGANICS-ZINC04023891

 MMsINC code: MMs02116501
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+/m1/s1

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Potential Energy
Epot(MMFF94)=90.7114 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: 0.140182  Sterimol/B1: 2.45965  Sterimol/B2: 4.2031  Sterimol/B3: 5.18572
  Sterimol/B4: 6.97006  Sterimol/L: 14.9754 
 
 Surface and Volume Properties
  Accessible surface: 559.743  Positive charged surface: 333.663  Negative charged surface: 226.08  Volume: 307.375
  Hydrophobic surface: 402.192  Hydrophilic surface: 157.551
 
 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:


MMs02116499
KEYORGANICS-ZINC04023891