MMsINC Database Search


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MMsINC code: MMs02758193

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C15H13N3O2/c1-10-6-7-16-14(8-10)17-15(19)9-12-11-4-2-3-5-13(11)20-18-12/h2-8H,9H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0819 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.58933	SlogP: 2.71239	Reactive groups: 0

Topological Properties
Globularity: 0.0702657	Sterimol/B1: 3.66118	Sterimol/B2: 4.01144	Sterimol/B3: 4.43248
Sterimol/B4: 4.53524	Sterimol/L: 15.9826

Surface and Volume Properties
Accessible surface: 502.109	Positive charged surface: 304.714	Negative charged surface: 193.398	Volume: 253.125
Hydrophobic surface: 422.125	Hydrophilic surface: 79.984

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.