MMsINC Database Search


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MMsINC code: MMs03453902

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1cc(N)ccc1)cccc2

InChI:

InChI=1/C17H14N2O2/c18-13-6-3-7-14(10-13)19-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/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)=92.2856 kcal/mol

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

Topological Properties
Globularity: 0.0227997	Sterimol/B1: 2.47179	Sterimol/B2: 2.50113	Sterimol/B3: 3.31679
Sterimol/B4: 6.36402	Sterimol/L: 16.2938

Surface and Volume Properties
Accessible surface: 511.03	Positive charged surface: 295.266	Negative charged surface: 204.949	Volume: 266.75
Hydrophobic surface: 378.21	Hydrophilic surface: 132.82

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.