MMsINC Database Search


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MMsINC code: MMs03477707

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=Cc1c2c([nH]c1-c1cccnc1)c(ccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5426 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.49362	SlogP: 3.60477	Reactive groups: 1

Topological Properties
Globularity: 0.0622932	Sterimol/B1: 2.09325	Sterimol/B2: 2.54664	Sterimol/B3: 4.05352
Sterimol/B4: 7.55711	Sterimol/L: 13.6731

Surface and Volume Properties
Accessible surface: 466.138	Positive charged surface: 298.463	Negative charged surface: 162.264	Volume: 251.25
Hydrophobic surface: 370.085	Hydrophilic surface: 96.053

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.