MMsINC Database Search


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MMsINC code: MMs02476499

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(c1c2c([nH]c1CC)cccc2)c1cccnc1

InChI:

InChI=1/C16H14N2O/c1-2-13-15(12-7-3-4-8-14(12)18-13)16(19)11-6-5-9-17-10-11/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6993 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.00461	SlogP: 3.35627	Reactive groups: 0

Topological Properties
Globularity: 0.149232	Sterimol/B1: 2.34343	Sterimol/B2: 3.32434	Sterimol/B3: 4.25088
Sterimol/B4: 8.44165	Sterimol/L: 13.2553

Surface and Volume Properties
Accessible surface: 473.447	Positive charged surface: 295.046	Negative charged surface: 175.285	Volume: 251
Hydrophobic surface: 389.407	Hydrophilic surface: 84.04

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.