MMsINC Database Search


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MMsINC code: MMs03784687

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1c2c(ccc1\C(=N\O)\c1ccccc1)cccc2

InChI:

InChI=1/C17H13NO2/c19-17-14-9-5-4-6-12(14)10-11-15(17)16(18-20)13-7-2-1-3-8-13/h1-11,19-20H/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0213 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.78884	SlogP: 3.772	Reactive groups: 0

Topological Properties
Globularity: 0.123313	Sterimol/B1: 2.62019	Sterimol/B2: 2.91469	Sterimol/B3: 4.42117
Sterimol/B4: 7.11716	Sterimol/L: 14.4578

Surface and Volume Properties
Accessible surface: 485.824	Positive charged surface: 266.534	Negative charged surface: 209.501	Volume: 256.25
Hydrophobic surface: 389.587	Hydrophilic surface: 96.237

Pharmacophoric Properties
Hydrogen bond donors: 2	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.