MMsINC Database Search


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MMsINC code: MMs02713633

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H13N3O2/c20-16(18-11-12-5-4-8-17-10-12)14-9-15(21-19-14)13-6-2-1-3-7-13/h1-10H,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7434 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.23522	SlogP: 2.933	Reactive groups: 0

Topological Properties
Globularity: 0.0268464	Sterimol/B1: 3.48146	Sterimol/B2: 3.60746	Sterimol/B3: 3.74866
Sterimol/B4: 4.51268	Sterimol/L: 18.2424

Surface and Volume Properties
Accessible surface: 535.379	Positive charged surface: 314.214	Negative charged surface: 221.165	Volume: 265.25
Hydrophobic surface: 432.369	Hydrophilic surface: 103.01

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.