MMsINC Database Search


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MMsINC code: MMs00085909

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)C=C)cc2)C=C

InChI:

InChI=1/C19H16N4O2/c1-3-17(24)20-13-7-5-12(6-8-13)19-22-15-10-9-14(11-16(15)23-19)21-18(25)4-2/h3-11H,1-2H2,(H,20,24)(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2563 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -5.88688	SlogP: 3.4789	Reactive groups: 0

Topological Properties
Globularity: 0.0108205	Sterimol/B1: 2.27873	Sterimol/B2: 3.44974	Sterimol/B3: 3.53754
Sterimol/B4: 5.07488	Sterimol/L: 22.7855

Surface and Volume Properties
Accessible surface: 609.307	Positive charged surface: 331.34	Negative charged surface: 277.966	Volume: 316.875
Hydrophobic surface: 404.797	Hydrophilic surface: 204.51

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.