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NCID-ZINC05822368

 MMsINC code: MMs02502304
Type: Neutral
Formula: C23H18N4O5
SMILES:   O1C(CO)C(O)CC1N1c2nc3c(nc2C(=O)NC1=O)c1c(cc2c(c1)cccc2)cc3
InChI:   InChI=1/C23H18N4O5/c28-10-17-16(29)9-18(32-17)27-21-20(22(30)26-23(27)31)25-19-14-8-12-4-2-1-3-11(12)7-13(14)5-6-15(19)24-21/h1-8,16-18,28-29H,9-10H2,(H,26,30,31)/t16-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=122.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.42 g/mol  logS: -5.31995  SlogP: 2.0742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192083  Sterimol/B1: 2.9811  Sterimol/B2: 3.34354  Sterimol/B3: 5.26126
  Sterimol/B4: 6.71056  Sterimol/L: 18.4746 
 
 Surface and Volume Properties
  Accessible surface: 645.629  Positive charged surface: 380.094  Negative charged surface: 243.392  Volume: 374.75
  Hydrophobic surface: 398.522  Hydrophilic surface: 247.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.