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NCID-ZINC04963440

 MMsINC code: MMs02420077
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(Cc3ccccc3)C(=N)c2nc1
InChI:   InChI=1/C17H19N5O4/c18-15-12-16(20-8-21(15)6-10-4-2-1-3-5-10)22(9-19-12)17-14(25)13(24)11(7-23)26-17/h1-5,8-9,11,13-14,17-18,23-25H,6-7H2/b18-15-/t11-,13+,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=138.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -2.4774  SlogP: 0.35747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125704  Sterimol/B1: 2.71564  Sterimol/B2: 4.14056  Sterimol/B3: 4.58119
  Sterimol/B4: 7.34129  Sterimol/L: 14.6943 
 
 Surface and Volume Properties
  Accessible surface: 573.131  Positive charged surface: 390.403  Negative charged surface: 182.728  Volume: 321.75
  Hydrophobic surface: 336.773  Hydrophilic surface: 236.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.