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PUBCHEM-ZINC03218970

 MMsINC code: MMs03008292
Type: Neutral
Formula: C11H18N4
SMILES:   n1c(N)c(cnc1C)CN1CCCCC1
InChI:   InChI=1/C11H18N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h7H,2-6,8H2,1H3,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.293 g/mol  logS: -0.93777  SlogP: 1.61952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124423  Sterimol/B1: 2.53757  Sterimol/B2: 3.64605  Sterimol/B3: 4.31824
  Sterimol/B4: 4.47396  Sterimol/L: 13.1215 
 
 Surface and Volume Properties
  Accessible surface: 428.521  Positive charged surface: 345.445  Negative charged surface: 83.0768  Volume: 211.875
  Hydrophobic surface: 340.092  Hydrophilic surface: 88.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03008293
PUBCHEM-ZINC03218970