MMsINC Database Search


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MMsINC code: MMs02136846

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(Cc1nc2c(cc1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C16H14N2O/c17-13-6-9-15(10-7-13)19-11-14-8-5-12-3-1-2-4-16(12)18-14/h1-10H,11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1901 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.6655	SlogP: 3.6624	Reactive groups: 0

Topological Properties
Globularity: 0.00260052	Sterimol/B1: 2.37394	Sterimol/B2: 2.37617	Sterimol/B3: 4.10808
Sterimol/B4: 4.27565	Sterimol/L: 17.1242

Surface and Volume Properties
Accessible surface: 495.855	Positive charged surface: 291.009	Negative charged surface: 199.31	Volume: 251
Hydrophobic surface: 410.966	Hydrophilic surface: 84.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.