MMsINC Database Search


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MMsINC code: MMs01840387

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1CCCC(=O)N)-c1ccccc1C

InChI:

InChI=1/C13H15N3O2/c1-9-5-2-3-6-10(9)13-15-12(18-16-13)8-4-7-11(14)17/h2-3,5-6H,4,7-8H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7314 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -4.05493	SlogP: 1.85299	Reactive groups: 0

Topological Properties
Globularity: 0.0448381	Sterimol/B1: 1.98464	Sterimol/B2: 3.3573	Sterimol/B3: 3.75698
Sterimol/B4: 6.77075	Sterimol/L: 16.1342

Surface and Volume Properties
Accessible surface: 489.694	Positive charged surface: 310.627	Negative charged surface: 179.067	Volume: 236.75
Hydrophobic surface: 344.582	Hydrophilic surface: 145.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.