MMsINC Database Search


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MMsINC code: MMs01257396

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C(NNC(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c22-17(20-21-18(23)13-6-2-1-3-7-13)11-10-14-12-19-16-9-5-4-8-15(14)16/h1-9,12,19H,10-11H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.142 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.81669	SlogP: 2.56167	Reactive groups: 0

Topological Properties
Globularity: 0.0432282	Sterimol/B1: 3.27106	Sterimol/B2: 4.28784	Sterimol/B3: 4.5229
Sterimol/B4: 4.72401	Sterimol/L: 19.2113

Surface and Volume Properties
Accessible surface: 578.627	Positive charged surface: 321.249	Negative charged surface: 252.244	Volume: 297.625
Hydrophobic surface: 434.289	Hydrophilic surface: 144.338

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.