MMsINC Database Search


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MMsINC code: MMs02359508

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)Nc2ncccc2C)ccc1

InChI:

InChI=1/C15H15N3O2/c1-10-5-4-8-16-14(10)18-15(20)17-13-7-3-6-12(9-13)11(2)19/h3-9H,1-2H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5507 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.77791	SlogP: 3.23662	Reactive groups: 0

Topological Properties
Globularity: 0.024364	Sterimol/B1: 2.57407	Sterimol/B2: 3.25389	Sterimol/B3: 3.42776
Sterimol/B4: 6.2406	Sterimol/L: 15.1745

Surface and Volume Properties
Accessible surface: 510.336	Positive charged surface: 319.556	Negative charged surface: 190.781	Volume: 258.125
Hydrophobic surface: 402.871	Hydrophilic surface: 107.465

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.