MMsINC Database Search


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MMsINC code: MMs00106154

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O\N=C(\C=C\c1c2c([nH]c1)cccc2)/c1ccccc1

InChI:

InChI=1/C17H14N2O/c20-19-16(13-6-2-1-3-7-13)11-10-14-12-18-17-9-5-4-8-15(14)17/h1-12,18,20H/b11-10+,19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0866 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.06863	SlogP: 4.0596	Reactive groups: 0

Topological Properties
Globularity: 0.00425468	Sterimol/B1: 2.24013	Sterimol/B2: 2.51877	Sterimol/B3: 3.61243
Sterimol/B4: 5.7247	Sterimol/L: 16.7184

Surface and Volume Properties
Accessible surface: 509.957	Positive charged surface: 263.512	Negative charged surface: 241.304	Volume: 264.75
Hydrophobic surface: 395.869	Hydrophilic surface: 114.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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.