MMsINC Database Search


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MMsINC code: MMs00734312

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(N)c1ccc(NC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C15H15N3O2/c1-10-4-2-3-5-13(10)18-15(20)17-12-8-6-11(7-9-12)14(16)19/h2-9H,1H3,(H2,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2457 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.66464	SlogP: 2.73792	Reactive groups: 0

Topological Properties
Globularity: 0.0139214	Sterimol/B1: 2.22912	Sterimol/B2: 2.51853	Sterimol/B3: 2.85098
Sterimol/B4: 6.75255	Sterimol/L: 16.0283

Surface and Volume Properties
Accessible surface: 502.011	Positive charged surface: 294.626	Negative charged surface: 207.385	Volume: 258
Hydrophobic surface: 348.706	Hydrophilic surface: 153.305

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.