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PUBCHEM-ZINC05760641

 MMsINC code: MMs03374015
Type: Neutral
Formula: C12H20ClN5O2
SMILES:   Clc1nc(nc(n1)NCCCCCC(O)=O)NC(C)C
InChI:   InChI=1/C12H20ClN5O2/c1-8(2)15-12-17-10(13)16-11(18-12)14-7-5-3-4-6-9(19)20/h8H,3-7H2,1-2H3,(H,19,20)(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-64.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.778 g/mol  logS: -3.72012  SlogP: 2.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208737  Sterimol/B1: 2.18808  Sterimol/B2: 3.86612  Sterimol/B3: 4.33457
  Sterimol/B4: 5.44754  Sterimol/L: 20.1854 
 
 Surface and Volume Properties
  Accessible surface: 590.063  Positive charged surface: 387.959  Negative charged surface: 202.104  Volume: 281.875
  Hydrophobic surface: 349.922  Hydrophilic surface: 240.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03374016
PUBCHEM-ZINC05760641