MMsINC Database Search


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MMsINC code: MMs02701892

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C19H16N4O3/c20-9-13(19(21)25)8-14-11-23(17-6-2-1-5-16(14)17)12-18(24)22-10-15-4-3-7-26-15/h1-8,11H,10,12H2,(H2,21,25)(H,22,24)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8525 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.40573	SlogP: 2.47578	Reactive groups: 1

Topological Properties
Globularity: 0.0546736	Sterimol/B1: 2.46749	Sterimol/B2: 3.40251	Sterimol/B3: 3.74849
Sterimol/B4: 9.07157	Sterimol/L: 18.0191

Surface and Volume Properties
Accessible surface: 623.679	Positive charged surface: 348.319	Negative charged surface: 271.555	Volume: 326
Hydrophobic surface: 400.77	Hydrophilic surface: 222.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.