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CHEMBLOCK-ZINC04401882

 MMsINC code: MMs00549984
Type: Neutral
Formula: C19H17N5O4
SMILES:   o1nc(C)c(n1)N=Nc1cc(\C=N\c2ccc(cc2)C(OCC)=O)c(O)cc1
InChI:   InChI=1/C19H17N5O4/c1-3-27-19(26)13-4-6-15(7-5-13)20-11-14-10-16(8-9-17(14)25)21-22-18-12(2)23-28-24-18/h4-11,25H,3H2,1-2H3/b20-11+,22-21+

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Potential Energy
Epot(MMFF94)=122.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.376 g/mol  logS: -4.81323  SlogP: 4.42632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113017  Sterimol/B1: 2.55206  Sterimol/B2: 2.86971  Sterimol/B3: 3.40385
  Sterimol/B4: 7.19042  Sterimol/L: 22.8204 
 
 Surface and Volume Properties
  Accessible surface: 681.068  Positive charged surface: 411.507  Negative charged surface: 269.562  Volume: 345.375
  Hydrophobic surface: 478.631  Hydrophilic surface: 202.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.