MMsINC Database Search


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MMsINC code: MMs00645433

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)Nc1ncccc1C

InChI:

InChI=1/C14H15N3O2/c1-10-6-5-9-15-13(10)17-14(18)16-11-7-3-4-8-12(11)19-2/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3182 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.51602	SlogP: 3.04262	Reactive groups: 0

Topological Properties
Globularity: 0.026888	Sterimol/B1: 2.27511	Sterimol/B2: 2.71445	Sterimol/B3: 3.51769
Sterimol/B4: 7.05846	Sterimol/L: 14.2853

Surface and Volume Properties
Accessible surface: 498.022	Positive charged surface: 349.483	Negative charged surface: 148.539	Volume: 249.25
Hydrophobic surface: 426.38	Hydrophilic surface: 71.642

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.