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PUBCHEM-ZINC05979424

 MMsINC code: MMs03474822
Type: Neutral
Formula: C11H17N3
SMILES:   n1c2N(CCNCc2ccc1C)CC
InChI:   InChI=1/C11H17N3/c1-3-14-7-6-12-8-10-5-4-9(2)13-11(10)14/h4-5,12H,3,6-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -0.89535  SlogP: 1.58592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188953  Sterimol/B1: 2.41906  Sterimol/B2: 2.43266  Sterimol/B3: 4.45548
  Sterimol/B4: 6.12511  Sterimol/L: 11.0662 
 
 Surface and Volume Properties
  Accessible surface: 400.789  Positive charged surface: 299.133  Negative charged surface: 101.657  Volume: 200.25
  Hydrophobic surface: 317.683  Hydrophilic surface: 83.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03474823
PUBCHEM-ZINC05979424