MMsINC Database Search


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MMsINC code: MMs01693681

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1nc(ccc1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C17H17N3O/c1-10-5-4-6-16(18-10)20-17(21)13-7-8-15-14(9-13)11(2)12(3)19-15/h4-9,19H,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1882 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.48514	SlogP: 3.74046	Reactive groups: 0

Topological Properties
Globularity: 0.00677862	Sterimol/B1: 2.04457	Sterimol/B2: 2.21809	Sterimol/B3: 2.51483
Sterimol/B4: 7.21461	Sterimol/L: 16.9157

Surface and Volume Properties
Accessible surface: 541.557	Positive charged surface: 323.891	Negative charged surface: 211.705	Volume: 278.5
Hydrophobic surface: 461.126	Hydrophilic surface: 80.431

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.