MMsINC Database Search


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MMsINC code: MMs02814594

Type: Neutral
Formula: C₁₅H₈N₂O

SMILES:

O=C1c2c(-c3nc4ncccc4cc13)cccc2

InChI:

InChI=1/C15H8N2O/c18-14-11-6-2-1-5-10(11)13-12(14)8-9-4-3-7-16-15(9)17-13/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3535 kcal/mol

Physical Properties
Molecular Weight: 232.242 g/mol	logS: -5.24739	SlogP: 2.8412	Reactive groups: 0

Topological Properties
Globularity: 8.31279e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0994	Sterimol/B3: 2.61365
Sterimol/B4: 6.21535	Sterimol/L: 14.2561

Surface and Volume Properties
Accessible surface: 427.45	Positive charged surface: 231.181	Negative charged surface: 185.373	Volume: 218.125
Hydrophobic surface: 333.988	Hydrophilic surface: 93.462

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.