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IBS-ZINC05025985

 MMsINC code: MMs01914145
Type: Neutral
Formula: C16H18Cl2N6O2
SMILES:   Clc1cc(Cl)ccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCN
InChI:   InChI=1/C16H18Cl2N6O2/c1-22-12-13(21-15(22)20-6-5-19)23(2)16(26)24(14(12)25)8-9-3-4-10(17)7-11(9)18/h3-4,7H,5-6,8,19H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.266 g/mol  logS: -4.01437  SlogP: 2.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794845  Sterimol/B1: 2.03033  Sterimol/B2: 2.95557  Sterimol/B3: 6.07301
  Sterimol/B4: 8.16191  Sterimol/L: 17.7793 
 
 Surface and Volume Properties
  Accessible surface: 620.442  Positive charged surface: 414.959  Negative charged surface: 205.483  Volume: 340
  Hydrophobic surface: 462.075  Hydrophilic surface: 158.367
 
 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


MMs01914146
IBS-ZINC05025985