MMsINC Database Search


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MMsINC code: MMs00070393

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1cccnc1)cc(NC(=O)c1ccccc1C)cc2

InChI:

InChI=1/C20H15N3O2/c1-13-5-2-3-7-16(13)19(24)22-15-8-9-18-17(11-15)23-20(25-18)14-6-4-10-21-12-14/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.451 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.88632	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.00837749	Sterimol/B1: 2.38197	Sterimol/B2: 2.54986	Sterimol/B3: 3.05998
Sterimol/B4: 7.66138	Sterimol/L: 19.4269

Surface and Volume Properties
Accessible surface: 582.411	Positive charged surface: 360.398	Negative charged surface: 222.013	Volume: 312.375
Hydrophobic surface: 500.882	Hydrophilic surface: 81.529

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.