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PUBCHEM-ZINC03955949

 MMsINC code: MMs03085431
Type: Neutral
Formula: C12H18N4
SMILES:   n1cccnc1N1CC2(CCCNC2)CC1
InChI:   InChI=1/C12H18N4/c1-3-12(9-13-5-1)4-8-16(10-12)11-14-6-2-7-15-11/h2,6-7,13H,1,3-5,8-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.304 g/mol  logS: -1.43771  SlogP: 1.0565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124351  Sterimol/B1: 3.28277  Sterimol/B2: 3.58811  Sterimol/B3: 3.68577
  Sterimol/B4: 5.21366  Sterimol/L: 12.9687 
 
 Surface and Volume Properties
  Accessible surface: 428.86  Positive charged surface: 370.416  Negative charged surface: 58.4439  Volume: 223.625
  Hydrophobic surface: 370.911  Hydrophilic surface: 57.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03085432
PUBCHEM-ZINC03955949