MMsINC Database Search


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MMsINC code: MMs00097895

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1nc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6379 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.19206	SlogP: 3.99942	Reactive groups: 0

Topological Properties
Globularity: 0.00503295	Sterimol/B1: 2.09622	Sterimol/B2: 2.50433	Sterimol/B3: 2.78283
Sterimol/B4: 7.2951	Sterimol/L: 14.7403

Surface and Volume Properties
Accessible surface: 504.954	Positive charged surface: 292.656	Negative charged surface: 201.396	Volume: 263.125
Hydrophobic surface: 439.55	Hydrophilic surface: 65.404

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.