MMsINC Database Search


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MMsINC code: MMs02701891

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)=61.402 kcal/mol

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

Topological Properties
Globularity: 0.0303317	Sterimol/B1: 2.58119	Sterimol/B2: 2.67408	Sterimol/B3: 3.79007
Sterimol/B4: 9.69617	Sterimol/L: 17.9236

Surface and Volume Properties
Accessible surface: 613.231	Positive charged surface: 324.213	Negative charged surface: 283.952	Volume: 325.5
Hydrophobic surface: 391.542	Hydrophilic surface: 221.689

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.