MMsINC Database Search


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MMsINC code: MMs02294994

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C1Nc2c(-c3[nH]c4c(c3C1)cccc4C)cccc2

InChI:

InChI=1/C17H14N2O/c1-10-5-4-7-11-13-9-15(20)18-14-8-3-2-6-12(14)17(13)19-16(10)11/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3266 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.61639	SlogP: 3.63789	Reactive groups: 0

Topological Properties
Globularity: 0.0508265	Sterimol/B1: 2.27373	Sterimol/B2: 2.51885	Sterimol/B3: 3.51987
Sterimol/B4: 7.57314	Sterimol/L: 13.7132

Surface and Volume Properties
Accessible surface: 472.331	Positive charged surface: 266.679	Negative charged surface: 200.091	Volume: 255.625
Hydrophobic surface: 390.711	Hydrophilic surface: 81.62

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.