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PUBCHEM-ZINC03872639

 MMsINC code: MMs03081376
Type: Neutral
Formula: C12H31N7
SMILES:   N(CC(N)CCCN=C(N)N)CCCNCCCN
InChI:   InChI=1/C12H31N7/c13-5-2-6-17-7-3-8-18-10-11(14)4-1-9-19-12(15)16/h11,17-18H,1-10,13-14H2,(H4,15,16,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=-16.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.429 g/mol  logS: 0.36524  SlogP: -1.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204234  Sterimol/B1: 3.16689  Sterimol/B2: 3.17191  Sterimol/B3: 3.31914
  Sterimol/B4: 3.89205  Sterimol/L: 23.2172 
 
 Surface and Volume Properties
  Accessible surface: 639.042  Positive charged surface: 557.948  Negative charged surface: 81.0941  Volume: 299.25
  Hydrophobic surface: 344.598  Hydrophilic surface: 294.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03081377
PUBCHEM-ZINC03872639