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IBS-ZINC00712020

 MMsINC code: MMs01757418
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(CC(O)CNC(C)C)c1ncc2c(CCC2)c1C#N
InChI:   InChI=1/C15H21N3O2/c1-10(2)17-8-12(19)9-20-15-14(6-16)13-5-3-4-11(13)7-18-15/h7,10,12,17,19H,3-5,8-9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.1057  SlogP: 1.17962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336865  Sterimol/B1: 2.24839  Sterimol/B2: 3.17463  Sterimol/B3: 4.51142
  Sterimol/B4: 6.48333  Sterimol/L: 17.9754 
 
 Surface and Volume Properties
  Accessible surface: 561.593  Positive charged surface: 409.558  Negative charged surface: 152.035  Volume: 281.375
  Hydrophobic surface: 377.834  Hydrophilic surface: 183.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01757419
IBS-ZINC00712020