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NCID-ZINC05542321

 MMsINC code: MMs02472555
Type: Neutral
Formula: C20H18N4O3
SMILES:   O=C1NC(=N)N(C(OCc2ccccc2)=O)C1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H18N4O3/c21-19-23-18(25)17(10-14-11-22-16-9-5-4-8-15(14)16)24(19)20(26)27-12-13-6-2-1-3-7-13/h1-9,11,17,22H,10,12H2,(H2,21,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -4.58655  SlogP: 3.04874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509132  Sterimol/B1: 2.55801  Sterimol/B2: 3.04857  Sterimol/B3: 4.6408
  Sterimol/B4: 7.21612  Sterimol/L: 18.879 
 
 Surface and Volume Properties
  Accessible surface: 607.931  Positive charged surface: 356.779  Negative charged surface: 247.187  Volume: 337.25
  Hydrophobic surface: 421.458  Hydrophilic surface: 186.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.