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CHEMBLOCK-ZINC01442669

 MMsINC code: MMs00527337
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-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0073 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: 0.055548  Sterimol/B1: 2.98624  Sterimol/B2: 4.09162  Sterimol/B3: 4.91979
  Sterimol/B4: 7.01083  Sterimol/L: 18.1476 
 
 Surface and Volume Properties
  Accessible surface: 593.805  Positive charged surface: 400.415  Negative charged surface: 182.318  Volume: 314.125
  Hydrophobic surface: 410.303  Hydrophilic surface: 183.502
 
 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.