MMsINC Database Search


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MMsINC code: MMs00427670

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1C(NC(=O)CC)C)-c1ccccc1

InChI:

InChI=1/C13H15N3O2/c1-3-11(17)14-9(2)13-15-12(16-18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7497 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.8662	SlogP: 2.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0730797	Sterimol/B1: 2.57347	Sterimol/B2: 3.23119	Sterimol/B3: 4.31247
Sterimol/B4: 5.59033	Sterimol/L: 16.6859

Surface and Volume Properties
Accessible surface: 496.162	Positive charged surface: 300.089	Negative charged surface: 196.073	Volume: 240.5
Hydrophobic surface: 363.346	Hydrophilic surface: 132.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.