MMsINC Database Search


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MMsINC code: MMs01962056

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1cccc1C(=O)NCCc1[nH]c(nc1)-c1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-16(14-7-4-10-21-14)17-9-8-13-11-18-15(19-13)12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.545 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.55475	SlogP: 2.64217	Reactive groups: 0

Topological Properties
Globularity: 0.0362056	Sterimol/B1: 3.27645	Sterimol/B2: 3.44812	Sterimol/B3: 3.53463
Sterimol/B4: 5.67589	Sterimol/L: 19.0682

Surface and Volume Properties
Accessible surface: 552.009	Positive charged surface: 329.67	Negative charged surface: 222.339	Volume: 272.875
Hydrophobic surface: 463.878	Hydrophilic surface: 88.131

Pharmacophoric Properties
Hydrogen bond donors: 3	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.