MMsINC Database Search


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MMsINC code: MMs02683578

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1cccc(\C=N\c2ncccc2)c1O

InChI:

InChI=1/C14H14N2O2/c1-2-18-12-7-5-6-11(14(12)17)10-16-13-8-3-4-9-15-13/h3-10,17H,2H2,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5701 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.37838	SlogP: 2.9365	Reactive groups: 0

Topological Properties
Globularity: 0.00770476	Sterimol/B1: 2.23473	Sterimol/B2: 2.38283	Sterimol/B3: 2.40175
Sterimol/B4: 7.04146	Sterimol/L: 16.3626

Surface and Volume Properties
Accessible surface: 493.782	Positive charged surface: 340.05	Negative charged surface: 153.733	Volume: 242.5
Hydrophobic surface: 395.564	Hydrophilic surface: 98.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.