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ENAMINE-ZINC03306147

 MMsINC code: MMs01361265
Type: Neutral
Formula: C15H11Cl2N5O3
SMILES:   Clc1cc(Cl)cnc1NC(=O)COC(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C15H11Cl2N5O3/c16-9-5-10(17)15(18-6-9)19-13(23)8-25-14(24)7-22-12-4-2-1-3-11(12)20-21-22/h1-6H,7-8H2,(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.191 g/mol  logS: -3.97697  SlogP: 2.5814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481311  Sterimol/B1: 3.27178  Sterimol/B2: 3.50905  Sterimol/B3: 4.58237
  Sterimol/B4: 5.20136  Sterimol/L: 19.8727 
 
 Surface and Volume Properties
  Accessible surface: 608.775  Positive charged surface: 281.21  Negative charged surface: 327.565  Volume: 308.5
  Hydrophobic surface: 455.998  Hydrophilic surface: 152.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.