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NCID-ZINC05496200

 MMsINC code: MMs02467608
Type: Neutral
Formula: C21H22N4O4
SMILES:   OC(C(O)C(O)CO)c1nn(c2nc3cc(C)c(cc3nc12)C)-c1ccccc1
InChI:   InChI=1/C21H22N4O4/c1-11-8-14-15(9-12(11)2)23-21-18(22-14)17(20(29)19(28)16(27)10-26)24-25(21)13-6-4-3-5-7-13/h3-9,16,19-20,26-29H,10H2,1-2H3/t16-,19+,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.15469  SlogP: 1.42854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514594  Sterimol/B1: 2.20977  Sterimol/B2: 3.19893  Sterimol/B3: 3.97063
  Sterimol/B4: 12.4697  Sterimol/L: 16.501 
 
 Surface and Volume Properties
  Accessible surface: 666.223  Positive charged surface: 410.063  Negative charged surface: 256.159  Volume: 366.625
  Hydrophobic surface: 474.439  Hydrophilic surface: 191.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.