MMsINC Database Search


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MMsINC code: MMs00572080

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C(C(=O)NCc1ccncc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H15N3O2/c1-11-15(13-4-2-3-5-14(13)20-11)16(21)17(22)19-10-12-6-8-18-9-7-12/h2-9,20H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4367 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.97541	SlogP: 2.63682	Reactive groups: 0

Topological Properties
Globularity: 0.0331451	Sterimol/B1: 2.2153	Sterimol/B2: 3.4373	Sterimol/B3: 3.47703
Sterimol/B4: 8.3518	Sterimol/L: 16.1695

Surface and Volume Properties
Accessible surface: 548.578	Positive charged surface: 337.963	Negative charged surface: 206.333	Volume: 282.125
Hydrophobic surface: 432.216	Hydrophilic surface: 116.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.