MMsINC Database Search


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MMsINC code: MMs01023150

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NC1CCCC1

InChI:

InChI=1/C14H17N3O2/c18-13-8-15-11-6-5-9(7-12(11)17-13)14(19)16-10-3-1-2-4-10/h5-7,10,15H,1-4,8H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2422 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.63432	SlogP: 1.723	Reactive groups: 0

Topological Properties
Globularity: 0.0476135	Sterimol/B1: 3.09941	Sterimol/B2: 3.23484	Sterimol/B3: 3.79644
Sterimol/B4: 4.91861	Sterimol/L: 15.6319

Surface and Volume Properties
Accessible surface: 491.049	Positive charged surface: 340.297	Negative charged surface: 150.753	Volume: 249.375
Hydrophobic surface: 346.625	Hydrophilic surface: 144.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.