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NCID-ZINC05086094

 MMsINC code: MMs02439204
Type: Neutral
Formula: C16H22N6O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(\N=C/N(C)C)c2nc1)(C)C)CO
InChI:   InChI=1/C16H22N6O4/c1-16(2)25-11-9(5-23)24-15(12(11)26-16)22-8-19-10-13(20-7-21(3)4)17-6-18-14(10)22/h6-9,11-12,15,23H,5H2,1-4H3/b20-7-/t9-,11+,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.39 g/mol  logS: -2.87853  SlogP: 0.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851045  Sterimol/B1: 2.52691  Sterimol/B2: 3.74193  Sterimol/B3: 4.04332
  Sterimol/B4: 8.00353  Sterimol/L: 15.6811 
 
 Surface and Volume Properties
  Accessible surface: 588.633  Positive charged surface: 462.358  Negative charged surface: 126.275  Volume: 325
  Hydrophobic surface: 355.509  Hydrophilic surface: 233.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.