MMsINC Database Search


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MMsINC code: MMs02654585

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C14H17N3O2/c1-3-10(2)15-13(18)9-12-16-14(19-17-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2747 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -4.24752	SlogP: 2.19377	Reactive groups: 0

Topological Properties
Globularity: 0.0513185	Sterimol/B1: 2.20989	Sterimol/B2: 3.52893	Sterimol/B3: 3.59807
Sterimol/B4: 6.19708	Sterimol/L: 16.1042

Surface and Volume Properties
Accessible surface: 524.414	Positive charged surface: 321.962	Negative charged surface: 202.451	Volume: 257
Hydrophobic surface: 395.56	Hydrophilic surface: 128.854

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.