MMsINC Database Search


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MMsINC code: MMs00504437

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccccc1N

InChI:

InChI=1/C17H14N2O/c18-15-10-4-3-9-14(15)17(20)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9715 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.95363	SlogP: 3.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0214592	Sterimol/B1: 2.3102	Sterimol/B2: 3.12908	Sterimol/B3: 3.18699
Sterimol/B4: 6.68739	Sterimol/L: 14.6913

Surface and Volume Properties
Accessible surface: 482.678	Positive charged surface: 264.539	Negative charged surface: 207.782	Volume: 257.875
Hydrophobic surface: 413.907	Hydrophilic surface: 68.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.