MMsINC Database Search


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MMsINC code: MMs00294279

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)CCc1ccccc1

InChI:

InChI=1/C15H15N3O2/c16-15(13-7-4-10-17-11-13)18-20-14(19)9-8-12-5-2-1-3-6-12/h1-7,10-11H,8-9H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2807 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.61348	SlogP: 1.87787	Reactive groups: 0

Topological Properties
Globularity: 0.0351346	Sterimol/B1: 3.496	Sterimol/B2: 3.6171	Sterimol/B3: 3.61946
Sterimol/B4: 4.22683	Sterimol/L: 18.3384

Surface and Volume Properties
Accessible surface: 536.657	Positive charged surface: 345.319	Negative charged surface: 191.338	Volume: 263.625
Hydrophobic surface: 411.114	Hydrophilic surface: 125.543

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.