MMsINC Database Search


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MMsINC code: MMs03106984

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccccc1)CC(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2034 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -4.43553	SlogP: 2.19537	Reactive groups: 0

Topological Properties
Globularity: 0.0346824	Sterimol/B1: 3.06665	Sterimol/B2: 3.36499	Sterimol/B3: 3.64753
Sterimol/B4: 4.94977	Sterimol/L: 18.6444

Surface and Volume Properties
Accessible surface: 537.228	Positive charged surface: 343.447	Negative charged surface: 193.782	Volume: 258.625
Hydrophobic surface: 413.473	Hydrophilic surface: 123.755

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.