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ENAMINE-ZINC02619155

 MMsINC code: MMs01254228
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C1NC(=Nc2c1cccc2)CNC(CC)C
InChI:   InChI=1/C13H17N3O/c1-3-9(2)14-8-12-15-11-7-5-4-6-10(11)13(17)16-12/h4-7,9,14H,3,8H2,1-2H3,(H,15,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.81458  SlogP: 1.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852002  Sterimol/B1: 2.2336  Sterimol/B2: 2.85589  Sterimol/B3: 5.2512
  Sterimol/B4: 6.14035  Sterimol/L: 13.9268 
 
 Surface and Volume Properties
  Accessible surface: 476.173  Positive charged surface: 319.429  Negative charged surface: 156.744  Volume: 237.625
  Hydrophobic surface: 344.202  Hydrophilic surface: 131.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01254229
ENAMINE-ZINC02619155