MMsINC Database Search


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MMsINC code: MMs02191344

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)\C=N\c1cc2c(nccc2)cc1

InChI:

InChI=1/C17H14N2O/c1-20-16-7-4-13(5-8-16)12-19-15-6-9-17-14(11-15)3-2-10-18-17/h2-12H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.797 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.94854	SlogP: 3.994	Reactive groups: 0

Topological Properties
Globularity: 0.0189678	Sterimol/B1: 2.53414	Sterimol/B2: 2.90124	Sterimol/B3: 3.1529
Sterimol/B4: 5.27746	Sterimol/L: 18.1845

Surface and Volume Properties
Accessible surface: 520.23	Positive charged surface: 340.968	Negative charged surface: 174.105	Volume: 263.25
Hydrophobic surface: 472.184	Hydrophilic surface: 48.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.