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PUBCHEM-ZINC05853844

 MMsINC code: MMs03418454
Type: Neutral
Formula: C10H16ClN5O2
SMILES:   Clc1nc(nc(n1)NCC)NCCCCC(O)=O
InChI:   InChI=1/C10H16ClN5O2/c1-2-12-9-14-8(11)15-10(16-9)13-6-4-3-5-7(17)18/h2-6H2,1H3,(H,17,18)(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-69.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.724 g/mol  logS: -3.19114  SlogP: 1.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127269  Sterimol/B1: 2.10974  Sterimol/B2: 2.37457  Sterimol/B3: 2.37606
  Sterimol/B4: 6.87638  Sterimol/L: 19.0526 
 
 Surface and Volume Properties
  Accessible surface: 536.859  Positive charged surface: 353.416  Negative charged surface: 183.443  Volume: 247
  Hydrophobic surface: 305.974  Hydrophilic surface: 230.885
 
 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


MMs03418455
PUBCHEM-ZINC05853844