MMsINC Database Search


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MMsINC code: MMs02138611

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)\C(=C/c1[nH]ccc1)\C#N

InChI:

InChI=1/C16H15N3O/c1-11-5-6-15(12(2)8-11)19-16(20)13(10-17)9-14-4-3-7-18-14/h3-9,18H,1-2H3,(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5674 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.47818	SlogP: 3.17722	Reactive groups: 0

Topological Properties
Globularity: 0.0169073	Sterimol/B1: 2.50404	Sterimol/B2: 3.01949	Sterimol/B3: 3.08013
Sterimol/B4: 5.48798	Sterimol/L: 16.9976

Surface and Volume Properties
Accessible surface: 519.409	Positive charged surface: 272.277	Negative charged surface: 247.132	Volume: 266.375
Hydrophobic surface: 404.465	Hydrophilic surface: 114.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.