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PUBCHEM-ZINC00992636

 MMsINC code: MMs02751565
Type: Neutral
Formula: C13H8Cl2N4O
SMILES:   Clc1cc(Cl)cc2c1N=C(N(C2=O)c1ncccn1)C
InChI:   InChI=1/C13H8Cl2N4O/c1-7-18-11-9(5-8(14)6-10(11)15)12(20)19(7)13-16-3-2-4-17-13/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.14 g/mol  logS: -4.88986  SlogP: 3.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00546331  Sterimol/B1: 2.37364  Sterimol/B2: 2.37646  Sterimol/B3: 2.474
  Sterimol/B4: 6.80012  Sterimol/L: 14.4827 
 
 Surface and Volume Properties
  Accessible surface: 473.518  Positive charged surface: 243.908  Negative charged surface: 229.61  Volume: 250
  Hydrophobic surface: 416.524  Hydrophilic surface: 56.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.