MMsINC Database Search


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MMsINC code: MMs00832749

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(C(=O)c2c1ccnc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H12N2O2/c1-9-3-4-11(7-10(9)2)17-14(18)12-5-6-16-8-13(12)15(17)19/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7107 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.44829	SlogP: 2.49904	Reactive groups: 0

Topological Properties
Globularity: 0.00798941	Sterimol/B1: 2.10206	Sterimol/B2: 2.5121	Sterimol/B3: 3.41265
Sterimol/B4: 4.97826	Sterimol/L: 14.7059

Surface and Volume Properties
Accessible surface: 458.406	Positive charged surface: 280.703	Negative charged surface: 177.703	Volume: 236.5
Hydrophobic surface: 372.454	Hydrophilic surface: 85.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.