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IFLAB-ZINC05147948

 MMsINC code: MMs02073363
Type: Neutral
Formula: C17H18Cl2N6O2
SMILES:   Clc1cc(ccc1Cl)Cn1c2c(nc1N1CCNCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C17H18Cl2N6O2/c1-23-14-13(15(26)22-17(23)27)25(9-10-2-3-11(18)12(19)8-10)16(21-14)24-6-4-20-5-7-24/h2-3,8,20H,4-7,9H2,1H3,(H,22,26,27)

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Potential Energy
Epot(MMFF94)=70.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.277 g/mol  logS: -4.47573  SlogP: 2.2138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204097  Sterimol/B1: 2.36585  Sterimol/B2: 3.17898  Sterimol/B3: 4.97456
  Sterimol/B4: 10.1953  Sterimol/L: 13.0581 
 
 Surface and Volume Properties
  Accessible surface: 588.19  Positive charged surface: 363.258  Negative charged surface: 224.932  Volume: 345.375
  Hydrophobic surface: 417.733  Hydrophilic surface: 170.457
 
 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


MMs02073364
IFLAB-ZINC05147948