MMsINC Database Search


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MMsINC code: MMs01287336

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O2/c1-2-21-12-9-7-11(8-10-12)15(20)19-16-17-13-5-3-4-6-14(13)18-16/h3-10H,2H2,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4058 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.7539	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0036762	Sterimol/B1: 2.37448	Sterimol/B2: 2.376	Sterimol/B3: 3.68124
Sterimol/B4: 4.89413	Sterimol/L: 18.7017

Surface and Volume Properties
Accessible surface: 536.382	Positive charged surface: 320.747	Negative charged surface: 215.635	Volume: 268.5
Hydrophobic surface: 410.614	Hydrophilic surface: 125.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.