MMsINC Database Search


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MMsINC code: MMs00826859

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)c1ccc(cc1C)C

InChI:

InChI=1/C15H15N3O2/c1-10-5-6-13(11(2)8-10)15(19)20-18-14(16)12-4-3-7-17-9-12/h3-9H,1-2H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.49 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.61793	SlogP: 2.17574	Reactive groups: 0

Topological Properties
Globularity: 0.00529466	Sterimol/B1: 2.4102	Sterimol/B2: 2.51578	Sterimol/B3: 3.01443
Sterimol/B4: 5.72314	Sterimol/L: 17.1202

Surface and Volume Properties
Accessible surface: 514.074	Positive charged surface: 331.958	Negative charged surface: 182.117	Volume: 259.875
Hydrophobic surface: 407.804	Hydrophilic surface: 106.27

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.