MMsINC Database Search


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MMsINC code: MMs01022263

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCc1cccnc1

InChI:

InChI=1/C19H16N4O2/c24-18(21-12-14-5-3-9-20-11-14)13-23-16-7-2-1-6-15(16)22-10-4-8-17(22)19(23)25/h1-11H,12-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3394 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -2.59972	SlogP: 2.4153	Reactive groups: 0

Topological Properties
Globularity: 0.0326834	Sterimol/B1: 2.48351	Sterimol/B2: 2.99587	Sterimol/B3: 3.52064
Sterimol/B4: 8.36562	Sterimol/L: 17.5351

Surface and Volume Properties
Accessible surface: 578.519	Positive charged surface: 340.353	Negative charged surface: 238.165	Volume: 312.75
Hydrophobic surface: 455.005	Hydrophilic surface: 123.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.