MMsINC Database Search


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MMsINC code: MMs00294239

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(C)c1ccccc1\C=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N2O/c1-19-15-9-5-2-6-12(15)10-11-16-17-13-7-3-4-8-14(13)18-16/h2-11H,1H3,(H,17,18)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6642 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.93406	SlogP: 3.7419	Reactive groups: 0

Topological Properties
Globularity: 0.0029161	Sterimol/B1: 2.37261	Sterimol/B2: 2.37747	Sterimol/B3: 2.50146
Sterimol/B4: 7.48189	Sterimol/L: 16.0097

Surface and Volume Properties
Accessible surface: 504.553	Positive charged surface: 308.022	Negative charged surface: 196.531	Volume: 252.375
Hydrophobic surface: 457.695	Hydrophilic surface: 46.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.