MMsINC Database Search


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MMsINC code: MMs00478467

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1cccnc1C(=O)C(=O)Cc1ccccc1

InChI:

InChI=1/C14H11NO3/c16-11-7-4-8-15-13(11)14(18)12(17)9-10-5-2-1-3-6-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8544 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.38334	SlogP: 1.78167	Reactive groups: 1

Topological Properties
Globularity: 0.0698722	Sterimol/B1: 3.6053	Sterimol/B2: 3.66224	Sterimol/B3: 3.73304
Sterimol/B4: 4.88166	Sterimol/L: 14.6

Surface and Volume Properties
Accessible surface: 461.389	Positive charged surface: 283.576	Negative charged surface: 177.813	Volume: 226.375
Hydrophobic surface: 355.215	Hydrophilic surface: 106.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.