MMsINC Database Search


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MMsINC code: MMs02742075

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

o1c(cnc1-c1cccnc1)-c1ccc(O)cc1

InChI:

InChI=1/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9557 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.66016	SlogP: 3.1092	Reactive groups: 0

Topological Properties
Globularity: 0.00156203	Sterimol/B1: 2.097	Sterimol/B2: 2.24514	Sterimol/B3: 3.92353
Sterimol/B4: 4.35324	Sterimol/L: 15.7536

Surface and Volume Properties
Accessible surface: 459.24	Positive charged surface: 304.032	Negative charged surface: 155.207	Volume: 224.5
Hydrophobic surface: 365.367	Hydrophilic surface: 93.873

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.