MMsINC Database Search


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MMsINC code: MMs00837562

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)c1ccncc1

InChI:

InChI=1/C17H17N3O/c1-12(20-17(21)13-6-8-18-9-7-13)10-14-11-19-16-5-3-2-4-15(14)16/h2-9,11-12,19H,10H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2415 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.71935	SlogP: 2.92387	Reactive groups: 0

Topological Properties
Globularity: 0.200115	Sterimol/B1: 2.21693	Sterimol/B2: 2.65969	Sterimol/B3: 4.30175
Sterimol/B4: 9.73825	Sterimol/L: 12.3952

Surface and Volume Properties
Accessible surface: 497.976	Positive charged surface: 326.989	Negative charged surface: 168.198	Volume: 281
Hydrophobic surface: 384.069	Hydrophilic surface: 113.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.