MMsINC Database Search


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MMsINC code: MMs00328680

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC(C)C)-c1ccccc1

InChI:

InChI=1/C14H17N3O2/c1-10(2)15-12(18)8-9-13-16-14(17-19-13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.433 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -3.92767	SlogP: 2.19377	Reactive groups: 0

Topological Properties
Globularity: 0.0318612	Sterimol/B1: 2.50206	Sterimol/B2: 2.55789	Sterimol/B3: 3.99386
Sterimol/B4: 5.5242	Sterimol/L: 17.6394

Surface and Volume Properties
Accessible surface: 529.529	Positive charged surface: 333.888	Negative charged surface: 195.642	Volume: 255.875
Hydrophobic surface: 397.891	Hydrophilic surface: 131.638

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.