MMsINC Database Search


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MMsINC code: MMs02209510

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C/1/C(/CC\C\1=C/c1ncccc1)=C\c1cccnc1

InChI:

InChI=1/C17H14N2O/c20-17-14(10-13-4-3-8-18-12-13)6-7-15(17)11-16-5-1-2-9-19-16/h1-5,8-12H,6-7H2/b14-10+,15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.379 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -2.03783	SlogP: 3.3065	Reactive groups: 1

Topological Properties
Globularity: 0.00664133	Sterimol/B1: 2.24037	Sterimol/B2: 2.57235	Sterimol/B3: 4.25624
Sterimol/B4: 4.84982	Sterimol/L: 16.5086

Surface and Volume Properties
Accessible surface: 502.47	Positive charged surface: 323.327	Negative charged surface: 179.142	Volume: 260.625
Hydrophobic surface: 437.1	Hydrophilic surface: 65.37

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.