MMsINC Database Search


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MMsINC code: MMs00044113

Type: Neutral
Formula: C₁₅H₁₀N₂O₂

SMILES:

OC(=O)c1cc2c(nc1-c1ccccc1)ccnc2

InChI:

InChI=1/C15H10N2O2/c18-15(19)12-8-11-9-16-7-6-13(11)17-14(12)10-4-2-1-3-5-10/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4968 kcal/mol

Physical Properties
Molecular Weight: 250.257 g/mol	logS: -3.07986	SlogP: 2.995	Reactive groups: 0

Topological Properties
Globularity: 0.0531886	Sterimol/B1: 3.015	Sterimol/B2: 3.08583	Sterimol/B3: 3.36584
Sterimol/B4: 6.57743	Sterimol/L: 13.4455

Surface and Volume Properties
Accessible surface: 458.758	Positive charged surface: 286.865	Negative charged surface: 165.023	Volume: 232
Hydrophobic surface: 347.981	Hydrophilic surface: 110.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00044114
APOLLO-ZINC00153761