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PUBCHEM-ZINC05410998

 MMsINC code: MMs03260351
Type: Neutral
Formula: C7H15ClN4O
SMILES:   ClCC(=O)C(N)CCCN=C(N)N
InChI:   InChI=1/C7H15ClN4O/c8-4-6(13)5(9)2-1-3-12-7(10)11/h5H,1-4,9H2,(H4,10,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=1.97001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.677 g/mol  logS: -1.10261  SlogP: -0.8248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0890925  Sterimol/B1: 2.54283  Sterimol/B2: 3.4274  Sterimol/B3: 3.79111
  Sterimol/B4: 4.0614  Sterimol/L: 14.617 
 
 Surface and Volume Properties
  Accessible surface: 430.893  Positive charged surface: 288.027  Negative charged surface: 142.866  Volume: 192
  Hydrophobic surface: 134.514  Hydrophilic surface: 296.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03260352
PUBCHEM-ZINC05410998