MMsINC Database Search


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MMsINC code: MMs01111386

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CCOc1ccccc1)c1ccc(cc1)\C=N\NC(=O)N

InChI:

InChI=1/C16H17N3O3/c17-16(20)19-18-12-13-6-8-15(9-7-13)22-11-10-21-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H3,17,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.725 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.61256	SlogP: 2.1466	Reactive groups: 0

Topological Properties
Globularity: 0.027996	Sterimol/B1: 3.19962	Sterimol/B2: 3.45722	Sterimol/B3: 4.02121
Sterimol/B4: 4.39821	Sterimol/L: 20.7275

Surface and Volume Properties
Accessible surface: 591.545	Positive charged surface: 367.809	Negative charged surface: 223.736	Volume: 288.5
Hydrophobic surface: 414.897	Hydrophilic surface: 176.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.