MMsINC Database Search


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MMsINC code: MMs02242019

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1cc2c(cc1)cccc2NC(=O)c1cc(N)ccc1

InChI:

InChI=1/C17H14N2O2/c18-13-5-1-4-12(9-13)17(21)19-16-6-2-3-11-7-8-14(20)10-15(11)16/h1-10,20H,18H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9392 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.59168	SlogP: 3.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0124541	Sterimol/B1: 2.23677	Sterimol/B2: 2.55264	Sterimol/B3: 2.89749
Sterimol/B4: 7.96978	Sterimol/L: 15.4644

Surface and Volume Properties
Accessible surface: 509.823	Positive charged surface: 283.052	Negative charged surface: 215.7	Volume: 263.125
Hydrophobic surface: 366.02	Hydrophilic surface: 143.803

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.