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NCID-ZINC04353321

 MMsINC code: MMs02383700
Type: Neutral
Formula: C20H17N5O3
SMILES:   O(C)c1ccc(cc1)-c1nc2c(nc1-c1ccc(OC)cc1)N=C(NC2=O)N
InChI:   InChI=1/C20H17N5O3/c1-27-13-7-3-11(4-8-13)15-16(12-5-9-14(28-2)10-6-12)23-18-17(22-15)19(26)25-20(21)24-18/h3-10H,1-2H3,(H3,21,23,24,25,26)

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Potential Energy
Epot(MMFF94)=118.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -4.97768  SlogP: 2.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047069  Sterimol/B1: 2.27849  Sterimol/B2: 3.18888  Sterimol/B3: 3.5581
  Sterimol/B4: 10.0527  Sterimol/L: 15.9458 
 
 Surface and Volume Properties
  Accessible surface: 613.144  Positive charged surface: 424.478  Negative charged surface: 183.918  Volume: 339.125
  Hydrophobic surface: 380.557  Hydrophilic surface: 232.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.