MMsINC Database Search


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MMsINC code: MMs03940023

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C(Nc1nccc(c1)C)c1cc(NC(=O)c2ccncc2)ccc1

InChI:

InChI=1/C19H16N4O2/c1-13-5-10-21-17(11-13)23-19(25)15-3-2-4-16(12-15)22-18(24)14-6-8-20-9-7-14/h2-12H,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9147 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -3.59376	SlogP: 3.28962	Reactive groups: 0

Topological Properties
Globularity: 0.00893397	Sterimol/B1: 2.66218	Sterimol/B2: 2.66705	Sterimol/B3: 4.84292
Sterimol/B4: 5.89903	Sterimol/L: 19.362

Surface and Volume Properties
Accessible surface: 596.675	Positive charged surface: 384.332	Negative charged surface: 212.344	Volume: 315.25
Hydrophobic surface: 490.364	Hydrophilic surface: 106.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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.