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PUBCHEM-ZINC00041316

 MMsINC code: MMs02628898
Type: Neutral
Formula: C14H13Cl2N5O
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N1Cc2c(nc(nc2N)N)C1C
InChI:   InChI=1/C14H13Cl2N5O/c1-6-11-10(12(17)20-14(18)19-11)5-21(6)13(22)7-2-8(15)4-9(16)3-7/h2-4,6H,5H2,1H3,(H4,17,18,19,20)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.198 g/mol  logS: -4.52165  SlogP: 3.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253852  Sterimol/B1: 2.18612  Sterimol/B2: 2.44569  Sterimol/B3: 3.57701
  Sterimol/B4: 8.08067  Sterimol/L: 16.2606 
 
 Surface and Volume Properties
  Accessible surface: 530.14  Positive charged surface: 275.248  Negative charged surface: 254.892  Volume: 282.125
  Hydrophobic surface: 309.208  Hydrophilic surface: 220.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.