MMsINC Database Search


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MMsINC code: MMs02335739

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(NC1C(=C1c1ccccc1)c1ccccc1)N

InChI:

InChI=1/C16H14N2O/c17-16(19)18-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,15H,(H3,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9494 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.91996	SlogP: 2.6479	Reactive groups: 0

Topological Properties
Globularity: 0.177579	Sterimol/B1: 3.37383	Sterimol/B2: 3.51287	Sterimol/B3: 4.11056
Sterimol/B4: 8.68807	Sterimol/L: 13.3256

Surface and Volume Properties
Accessible surface: 523.049	Positive charged surface: 302.199	Negative charged surface: 220.85	Volume: 255.625
Hydrophobic surface: 397.164	Hydrophilic surface: 125.885

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