MMsINC Database Search


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MMsINC code: MMs02539925

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(c1cc2nc([nH]c2cc1)C)c1ccccc1

InChI:

InChI=1/C15H12N2O/c1-10-16-13-8-7-12(9-14(13)17-10)15(18)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2791 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.86968	SlogP: 3.10232	Reactive groups: 0

Topological Properties
Globularity: 0.0262354	Sterimol/B1: 2.47022	Sterimol/B2: 2.52237	Sterimol/B3: 3.01502
Sterimol/B4: 6.52428	Sterimol/L: 14.5434

Surface and Volume Properties
Accessible surface: 456.398	Positive charged surface: 257.182	Negative charged surface: 199.217	Volume: 231.875
Hydrophobic surface: 373.812	Hydrophilic surface: 82.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.