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PUBCHEM-ZINC01442668

 MMsINC code: MMs02806054
Type: Neutral
Formula: C18H17N5O2
SMILES:   O(CC(O)Cn1c2ncnc(N)c2nc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H17N5O2/c19-17-16-18(21-10-20-17)23(11-22-16)8-13(24)9-25-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,10-11,13,24H,8-9H2,(H2,19,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=86.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.367 g/mol  logS: -4.91815  SlogP: 2.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644325  Sterimol/B1: 2.88454  Sterimol/B2: 3.66229  Sterimol/B3: 5.08423
  Sterimol/B4: 6.8724  Sterimol/L: 17.9518 
 
 Surface and Volume Properties
  Accessible surface: 594.74  Positive charged surface: 394.668  Negative charged surface: 189.001  Volume: 311.875
  Hydrophobic surface: 401.334  Hydrophilic surface: 193.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.