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MAYBRIDGE-ZINC00165108

 MMsINC code: MMs02144910
Type: Neutral
Formula: C12H13ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2n(nc(c2)C)C)cc1
InChI:   InChI=1/C12H13ClN4O/c1-8-7-11(17(2)16-8)15-12(18)14-10-5-3-9(13)4-6-10/h3-7H,1-2H3,(H2,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.716 g/mol  logS: -2.94104  SlogP: 3.38512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259745  Sterimol/B1: 2.09789  Sterimol/B2: 2.29376  Sterimol/B3: 3.09782
  Sterimol/B4: 6.92209  Sterimol/L: 15.272 
 
 Surface and Volume Properties
  Accessible surface: 495.97  Positive charged surface: 279.584  Negative charged surface: 216.387  Volume: 240.25
  Hydrophobic surface: 425.438  Hydrophilic surface: 70.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.