MMsINC Database Search


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MMsINC code: MMs02197436

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccncc1

InChI:

InChI=1/C13H10N2O3/c16-12(15-9-5-7-14-8-6-9)10-3-1-2-4-11(10)13(17)18/h1-8H,(H,17,18)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7498 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.06613	SlogP: 2.0321	Reactive groups: 0

Topological Properties
Globularity: 0.0954801	Sterimol/B1: 2.4963	Sterimol/B2: 3.38829	Sterimol/B3: 3.89294
Sterimol/B4: 7.20383	Sterimol/L: 13.4597

Surface and Volume Properties
Accessible surface: 445.051	Positive charged surface: 283.937	Negative charged surface: 161.114	Volume: 220.625
Hydrophobic surface: 316.735	Hydrophilic surface: 128.316

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

MMs02197437
NANOSIN-ZINC01512611