MMsINC Database Search


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MMsINC code: MMs01582238

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C17H15N3O/c1-2-13-5-7-16(8-6-13)20-17(21)15(11-18)10-14-4-3-9-19-12-14/h3-10,12H,2H2,1H3,(H,20,21)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5205 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.97865	SlogP: 3.18965	Reactive groups: 0

Topological Properties
Globularity: 0.0242339	Sterimol/B1: 2.4222	Sterimol/B2: 3.03988	Sterimol/B3: 3.59492
Sterimol/B4: 5.39038	Sterimol/L: 18.5003

Surface and Volume Properties
Accessible surface: 534.347	Positive charged surface: 329.576	Negative charged surface: 204.772	Volume: 279
Hydrophobic surface: 404.403	Hydrophilic surface: 129.944

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: no related molecules available.