MMsINC Database Search


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MMsINC code: MMs01073884

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1cccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2O2/c20-17(19-15-6-3-9-18-11-15)12-21-16-8-7-13-4-1-2-5-14(13)10-16/h1-11H,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.739 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.05143	SlogP: 3.2523	Reactive groups: 0

Topological Properties
Globularity: 0.00799169	Sterimol/B1: 2.61245	Sterimol/B2: 2.62687	Sterimol/B3: 4.12796
Sterimol/B4: 4.23499	Sterimol/L: 18.5728

Surface and Volume Properties
Accessible surface: 534.104	Positive charged surface: 325.506	Negative charged surface: 197.526	Volume: 268.875
Hydrophobic surface: 461.485	Hydrophilic surface: 72.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.