MMsINC Database Search


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MMsINC code: MMs02536874

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC=1c2c(cccc2)C(=O)C=1/C(=N/Cc1cccnc1)/C

InChI:

InChI=1/C17H14N2O2/c1-11(19-10-12-5-4-8-18-9-12)15-16(20)13-6-2-3-7-14(13)17(15)21/h2-9,20H,10H2,1H3/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5293 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -2.94492	SlogP: 3.4745	Reactive groups: 1

Topological Properties
Globularity: 0.169164	Sterimol/B1: 2.28012	Sterimol/B2: 2.55632	Sterimol/B3: 5.25735
Sterimol/B4: 7.34149	Sterimol/L: 14.4263

Surface and Volume Properties
Accessible surface: 507.219	Positive charged surface: 310.702	Negative charged surface: 196.517	Volume: 271.5
Hydrophobic surface: 409.38	Hydrophilic surface: 97.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.