MMsINC Database Search


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MMsINC code: MMs01336288

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

o1c2c(nc1CC(=O)c1cccnc1)cccc2

InChI:

InChI=1/C14H10N2O2/c17-12(10-4-3-7-15-9-10)8-14-16-11-5-1-2-6-13(11)18-14/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.064 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.72285	SlogP: 2.64817	Reactive groups: 0

Topological Properties
Globularity: 0.0579798	Sterimol/B1: 3.25828	Sterimol/B2: 3.35521	Sterimol/B3: 3.90422
Sterimol/B4: 4.65505	Sterimol/L: 15.757

Surface and Volume Properties
Accessible surface: 460.062	Positive charged surface: 278.304	Negative charged surface: 181.758	Volume: 224
Hydrophobic surface: 368.829	Hydrophilic surface: 91.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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.