MMsINC Database Search


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MMsINC code: MMs01242147

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(NCc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2O/c20-17(18-12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)19-16/h1-11H,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8912 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.04037	SlogP: 3.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0506468	Sterimol/B1: 3.46222	Sterimol/B2: 3.61719	Sterimol/B3: 3.618
Sterimol/B4: 6.40092	Sterimol/L: 15.2271

Surface and Volume Properties
Accessible surface: 514.3	Positive charged surface: 286.228	Negative charged surface: 222.947	Volume: 264.125
Hydrophobic surface: 443.214	Hydrophilic surface: 71.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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.