MMsINC Database Search


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MMsINC code: MMs01609954

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O3/c21-15-8-4-2-6-13(15)17(23)20-19-16(22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18,21H,9H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4024 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.57282	SlogP: 1.87717	Reactive groups: 0

Topological Properties
Globularity: 0.0724626	Sterimol/B1: 2.41218	Sterimol/B2: 2.70091	Sterimol/B3: 5.54422
Sterimol/B4: 5.83066	Sterimol/L: 17.131

Surface and Volume Properties
Accessible surface: 561.927	Positive charged surface: 318.804	Negative charged surface: 239.512	Volume: 287.25
Hydrophobic surface: 383.01	Hydrophilic surface: 178.917

Pharmacophoric Properties
Hydrogen bond donors: 4	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.