MMsINC Database Search


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MMsINC code: MMs01059832

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCc1cccnc1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C17H17N3O/c1-11-12(2)20-16-6-5-14(8-15(11)16)17(21)19-10-13-4-3-7-18-9-13/h3-9,20H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2057 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.80453	SlogP: 3.37614	Reactive groups: 0

Topological Properties
Globularity: 0.0311546	Sterimol/B1: 2.32644	Sterimol/B2: 3.42421	Sterimol/B3: 3.8108
Sterimol/B4: 6.19676	Sterimol/L: 17.3328

Surface and Volume Properties
Accessible surface: 546.819	Positive charged surface: 351.692	Negative charged surface: 189.321	Volume: 277.75
Hydrophobic surface: 453.333	Hydrophilic surface: 93.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.