MMsINC Database Search


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MMsINC code: MMs01933318

Type: Neutral
Formula: C₁₅H₁₀N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C(=O)c1cccnc1

InChI:

InChI=1/C15H10N2O2/c18-14(10-4-3-7-16-9-10)8-12-11-5-1-2-6-13(11)17-15(12)19/h1-9H,(H,17,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7714 kcal/mol

Physical Properties
Molecular Weight: 250.257 g/mol	logS: -3.06589	SlogP: 2.3	Reactive groups: 1

Topological Properties
Globularity: 0.0119445	Sterimol/B1: 2.16994	Sterimol/B2: 2.54145	Sterimol/B3: 2.84941
Sterimol/B4: 7.48047	Sterimol/L: 14.5922

Surface and Volume Properties
Accessible surface: 454.909	Positive charged surface: 268.593	Negative charged surface: 186.316	Volume: 231.125
Hydrophobic surface: 339.963	Hydrophilic surface: 114.946

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.