MMsINC Database Search


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MMsINC code: MMs01582140

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

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

InChI:

InChI=1/C16H13N3O/c1-12-4-6-15(7-5-12)19-16(20)14(10-17)9-13-3-2-8-18-11-13/h2-9,11H,1H3,(H,19,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4534 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.46343	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0223169	Sterimol/B1: 2.63247	Sterimol/B2: 3.0664	Sterimol/B3: 3.27723
Sterimol/B4: 4.9657	Sterimol/L: 17.4799

Surface and Volume Properties
Accessible surface: 511.034	Positive charged surface: 306.892	Negative charged surface: 204.142	Volume: 258.5
Hydrophobic surface: 403.145	Hydrophilic surface: 107.889

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.