MMsINC Database Search


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MMsINC code: MMs00489904

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O2/c21-16-8-4-1-5-12(16)11-19-20-17(22)9-13-10-18-15-7-3-2-6-14(13)15/h1-8,10-11,18,21H,9H2,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0508 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.52757	SlogP: 2.56627	Reactive groups: 0

Topological Properties
Globularity: 0.0684661	Sterimol/B1: 3.60213	Sterimol/B2: 4.05772	Sterimol/B3: 4.09112
Sterimol/B4: 4.47028	Sterimol/L: 17.0068

Surface and Volume Properties
Accessible surface: 559.859	Positive charged surface: 337.69	Negative charged surface: 217.867	Volume: 282.125
Hydrophobic surface: 409.156	Hydrophilic surface: 150.703

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.