MMsINC Database Search


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MMsINC code: MMs02204829

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1cc(ccc1)\C=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H12N2O/c18-12-5-3-4-11(10-12)8-9-15-16-13-6-1-2-7-14(13)17-15/h1-10,18H,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1821 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.52173	SlogP: 3.4389	Reactive groups: 0

Topological Properties
Globularity: 0.00124753	Sterimol/B1: 2.11494	Sterimol/B2: 2.24289	Sterimol/B3: 3.77477
Sterimol/B4: 4.3314	Sterimol/L: 16.0808

Surface and Volume Properties
Accessible surface: 482.824	Positive charged surface: 263.542	Negative charged surface: 219.282	Volume: 233.125
Hydrophobic surface: 387.762	Hydrophilic surface: 95.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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.