MMsINC Database Search


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MMsINC code: MMs01025344

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NC)C(=O)C1c1ccccc1

InChI:

InChI=1/C16H15N3O3/c1-17-13(20)10-19-15-12(8-5-9-18-15)22-14(16(19)21)11-6-3-2-4-7-11/h2-9,14H,10H2,1H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6275 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.67379	SlogP: 1.3898	Reactive groups: 0

Topological Properties
Globularity: 0.114315	Sterimol/B1: 3.35878	Sterimol/B2: 3.39699	Sterimol/B3: 3.59174
Sterimol/B4: 7.08551	Sterimol/L: 14.9081

Surface and Volume Properties
Accessible surface: 513.1	Positive charged surface: 346.394	Negative charged surface: 166.707	Volume: 276.25
Hydrophobic surface: 410.434	Hydrophilic surface: 102.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.