MMsINC Database Search


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MMsINC code: MMs02632233

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

o1c2c(nc1-c1cc3[nH]c(nc3cc1)C(C)C)cccc2

InChI:

InChI=1/C17H15N3O/c1-10(2)16-18-12-8-7-11(9-14(12)19-16)17-20-13-5-3-4-6-15(13)21-17/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.906 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -5.51608	SlogP: 4.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0221482	Sterimol/B1: 2.03216	Sterimol/B2: 4.16972	Sterimol/B3: 4.7154
Sterimol/B4: 5.16916	Sterimol/L: 17.465

Surface and Volume Properties
Accessible surface: 533.654	Positive charged surface: 320.523	Negative charged surface: 213.131	Volume: 273.5
Hydrophobic surface: 417.011	Hydrophilic surface: 116.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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.