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MAYBRIDGE-ZINC04382342

 MMsINC code: MMs02173125
Type: Neutral
Formula: C12H10ClN5O
SMILES:   Clc1cc2C=C(COc2cc1)c1nc(nc(n1)N)N
InChI:   InChI=1/C12H10ClN5O/c13-8-1-2-9-6(4-8)3-7(5-19-9)10-16-11(14)18-12(15)17-10/h1-4H,5H2,(H4,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.699 g/mol  logS: -4.11764  SlogP: 1.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881393  Sterimol/B1: 2.35283  Sterimol/B2: 2.72672  Sterimol/B3: 3.9182
  Sterimol/B4: 4.96319  Sterimol/L: 14.586 
 
 Surface and Volume Properties
  Accessible surface: 480.136  Positive charged surface: 288.759  Negative charged surface: 191.377  Volume: 234.375
  Hydrophobic surface: 256.74  Hydrophilic surface: 223.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.