MMsINC Database Search


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MMsINC code: MMs03470578

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

OC1(C=CC(=O)C=C1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H10N2O2/c16-9-5-7-13(17,8-6-9)12-14-10-3-1-2-4-11(10)15-12/h1-8,17H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4709 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -2.89925	SlogP: 1.7571	Reactive groups: 1

Topological Properties
Globularity: 0.121439	Sterimol/B1: 3.43328	Sterimol/B2: 3.47195	Sterimol/B3: 3.93123
Sterimol/B4: 4.3974	Sterimol/L: 12.1899

Surface and Volume Properties
Accessible surface: 430.168	Positive charged surface: 234.603	Negative charged surface: 195.565	Volume: 208.875
Hydrophobic surface: 293.433	Hydrophilic surface: 136.735

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: no related molecules available.