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CHEMBLOCK-ZINC04686987

 MMsINC code: MMs00569036
Type: Tautomer
Formula: C10H18N4
SMILES:   [N+](=NCC1C2N(CCC1)CCCC2)=[N-]
InChI:   InChI=1/C10H18N4/c11-13-12-8-9-4-3-7-14-6-2-1-5-10(9)14/h9-10H,1-8H2/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.282 g/mol  logS: -1.03741  SlogP: 2.5612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116429  Sterimol/B1: 2.38785  Sterimol/B2: 2.65138  Sterimol/B3: 3.18171
  Sterimol/B4: 6.40473  Sterimol/L: 12.7389 
 
 Surface and Volume Properties
  Accessible surface: 400.294  Positive charged surface: 285.997  Negative charged surface: 114.297  Volume: 199.25
  Hydrophobic surface: 312.158  Hydrophilic surface: 88.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00569035
CHEMBLOCK-ZINC04686987