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PUBCHEM-ZINC05763729

 MMsINC code: MMs03377087
Type: Neutral
Formula: C12H15Cl2N3O
SMILES:   Clc1ccc(Cl)nc1C(=O)NCCN1CCCC1
InChI:   InChI=1/C12H15Cl2N3O/c13-9-3-4-10(14)16-11(9)12(18)15-5-8-17-6-1-2-7-17/h3-4H,1-2,5-8H2,(H,15,18)

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Potential Energy
Epot(MMFF94)=56.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.178 g/mol  logS: -2.6559  SlogP: 2.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317975  Sterimol/B1: 3.10507  Sterimol/B2: 3.1072  Sterimol/B3: 4.26427
  Sterimol/B4: 5.8869  Sterimol/L: 15.5755 
 
 Surface and Volume Properties
  Accessible surface: 510.534  Positive charged surface: 299.787  Negative charged surface: 210.747  Volume: 255.75
  Hydrophobic surface: 445.442  Hydrophilic surface: 65.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03377088
PUBCHEM-ZINC05763729