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MAYBRIDGE-ZINC05177676

 MMsINC code: MMs02175434
Type: Neutral
Formula: C11H17N3O
SMILES:   O1CCN(CC1)c1nccc(c1)CNC
InChI:   InChI=1/C11H17N3O/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -0.39739  SlogP: 0.904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488765  Sterimol/B1: 2.66879  Sterimol/B2: 3.13836  Sterimol/B3: 3.21138
  Sterimol/B4: 6.35485  Sterimol/L: 13.6968 
 
 Surface and Volume Properties
  Accessible surface: 439.026  Positive charged surface: 387.305  Negative charged surface: 51.7207  Volume: 212.375
  Hydrophobic surface: 375.828  Hydrophilic surface: 63.198
 
 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


MMs02175435
MAYBRIDGE-ZINC05177676