MMsINC Database Search


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MMsINC code: MMs02749401

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(Nc1nccc2c1cccc2)NC(C)C

InChI:

InChI=1/C13H15N3O/c1-9(2)15-13(17)16-12-11-6-4-3-5-10(11)7-8-14-12/h3-9H,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9303 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.01361	SlogP: 2.7647	Reactive groups: 0

Topological Properties
Globularity: 0.0342026	Sterimol/B1: 2.47602	Sterimol/B2: 3.81777	Sterimol/B3: 4.09772
Sterimol/B4: 5.93159	Sterimol/L: 14.5337

Surface and Volume Properties
Accessible surface: 467.518	Positive charged surface: 305.197	Negative charged surface: 151.06	Volume: 229.75
Hydrophobic surface: 357.211	Hydrophilic surface: 110.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.