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PUBCHEM-ZINC03652732

 MMsINC code: MMs03034593
Type: Neutral
Formula: C10H22N4
SMILES:   N(CCN1C(CCCC1C)C)C(N)=N
InChI:   InChI=1/C10H22N4/c1-8-4-3-5-9(2)14(8)7-6-13-10(11)12/h8-9H,3-7H2,1-2H3,(H4,11,12,13)/t8-,9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.30142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -1.21754  SlogP: 0.73237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168972  Sterimol/B1: 2.38578  Sterimol/B2: 2.48554  Sterimol/B3: 4.57595
  Sterimol/B4: 7.27192  Sterimol/L: 12.8141 
 
 Surface and Volume Properties
  Accessible surface: 430.426  Positive charged surface: 330.404  Negative charged surface: 100.022  Volume: 215.5
  Hydrophobic surface: 249.519  Hydrophilic surface: 180.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03034594
PUBCHEM-ZINC03652732