MMsINC Database Search


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MMsINC code: MMs00601712

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H15N3O2/c1-11-15(14-4-2-3-5-16(14)19-11)10-18-20-17(22)12-6-8-13(21)9-7-12/h2-10,19,21H,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7489 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.77949	SlogP: 2.94582	Reactive groups: 0

Topological Properties
Globularity: 0.00298595	Sterimol/B1: 2.10654	Sterimol/B2: 2.32698	Sterimol/B3: 2.51093
Sterimol/B4: 7.56559	Sterimol/L: 18.1363

Surface and Volume Properties
Accessible surface: 550.152	Positive charged surface: 315.137	Negative charged surface: 229.2	Volume: 281.75
Hydrophobic surface: 400.815	Hydrophilic surface: 149.337

Pharmacophoric Properties
Hydrogen bond donors: 3	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.