MMsINC Database Search


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MMsINC code: MMs02054809

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O=C1N(CC(NC(=O)C(=O)c2c3c([nH]c2)cccc3)C1)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c24-18-10-13(12-23(18)14-6-2-1-3-7-14)22-20(26)19(25)16-11-21-17-9-5-4-8-15(16)17/h1-9,11,13,21H,10,12H2,(H,22,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5291 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.07346	SlogP: 2.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0263683	Sterimol/B1: 2.56404	Sterimol/B2: 3.30655	Sterimol/B3: 3.84359
Sterimol/B4: 4.80439	Sterimol/L: 20.391

Surface and Volume Properties
Accessible surface: 601.103	Positive charged surface: 333.474	Negative charged surface: 261.994	Volume: 324.625
Hydrophobic surface: 448.433	Hydrophilic surface: 152.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.