MMsINC Database Search


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MMsINC code: MMs02156156

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)C=1NC(=O)C(C#N)=C(C=1)c1cccnc1

InChI:

InChI=1/C19H15N3O2/c1-2-24-15-7-5-13(6-8-15)18-10-16(14-4-3-9-21-12-14)17(11-20)19(23)22-18/h3-10,12H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8836 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.04094	SlogP: 2.92838	Reactive groups: 0

Topological Properties
Globularity: 0.0261939	Sterimol/B1: 3.19047	Sterimol/B2: 3.63135	Sterimol/B3: 3.78714
Sterimol/B4: 6.99983	Sterimol/L: 16.5846

Surface and Volume Properties
Accessible surface: 578.4	Positive charged surface: 352.113	Negative charged surface: 226.287	Volume: 302.5
Hydrophobic surface: 409.013	Hydrophilic surface: 169.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.