MMsINC Database Search


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MMsINC code: MMs02020014

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1ccc(cc1)\C=N\c1cc2c(nc(cc2)C)cc1

InChI:

InChI=1/C17H14N2O/c1-12-2-5-14-10-15(6-9-17(14)19-12)18-11-13-3-7-16(20)8-4-13/h2-11,20H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5966 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.8496	SlogP: 3.99942	Reactive groups: 0

Topological Properties
Globularity: 0.0178044	Sterimol/B1: 2.77838	Sterimol/B2: 2.805	Sterimol/B3: 3.67391
Sterimol/B4: 4.55272	Sterimol/L: 17.829

Surface and Volume Properties
Accessible surface: 524.169	Positive charged surface: 307.21	Negative charged surface: 211.367	Volume: 263
Hydrophobic surface: 438.492	Hydrophilic surface: 85.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.