MMsINC Database Search


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MMsINC code: MMs00126417

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

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

InChI:

InChI=1/C14H12N2O2/c1-10(17)12-3-2-4-13(9-12)16-14(18)11-5-7-15-8-6-11/h2-9H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3396 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.409	SlogP: 2.5365	Reactive groups: 0

Topological Properties
Globularity: 0.0210613	Sterimol/B1: 2.43548	Sterimol/B2: 2.82509	Sterimol/B3: 2.8567
Sterimol/B4: 5.93518	Sterimol/L: 14.4978

Surface and Volume Properties
Accessible surface: 457.423	Positive charged surface: 279.403	Negative charged surface: 178.02	Volume: 231.5
Hydrophobic surface: 363.699	Hydrophilic surface: 93.724

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.