MMsINC Database Search


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MMsINC code: MMs00849481

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C14H12N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0049 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.01017	SlogP: 1.9762	Reactive groups: 0

Topological Properties
Globularity: 0.0729266	Sterimol/B1: 2.56467	Sterimol/B2: 3.3443	Sterimol/B3: 3.67586
Sterimol/B4: 7.1902	Sterimol/L: 13.9576

Surface and Volume Properties
Accessible surface: 479.16	Positive charged surface: 305.373	Negative charged surface: 173.787	Volume: 238.875
Hydrophobic surface: 341.554	Hydrophilic surface: 137.606

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00849482
CHEMDIV-ZINC00325220