MMsINC Database Search


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MMsINC code: MMs03077900

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

Oc1c(C)c(O)ccc1/C(/NO)=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-11-17(21)9-8-14(18(11)22)16(20-23)10-13-7-6-12-4-2-3-5-15(12)19-13/h2-10,20-23H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.074 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.37049	SlogP: 3.43132	Reactive groups: 0

Topological Properties
Globularity: 0.207138	Sterimol/B1: 2.14168	Sterimol/B2: 3.10282	Sterimol/B3: 5.94514
Sterimol/B4: 8.27104	Sterimol/L: 13.6643

Surface and Volume Properties
Accessible surface: 507.217	Positive charged surface: 308.152	Negative charged surface: 193.62	Volume: 293.25
Hydrophobic surface: 352.216	Hydrophilic surface: 155.001

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.