MMsINC Database Search


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MMsINC code: MMs01745198

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C17H16N4O/c1-2-6-14-13(5-1)17(21-9-11-22-12-10-21)20-16(19-14)15-7-3-4-8-18-15/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.727 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.06089	SlogP: 2.5284	Reactive groups: 0

Topological Properties
Globularity: 0.080892	Sterimol/B1: 3.31214	Sterimol/B2: 3.57762	Sterimol/B3: 3.57884
Sterimol/B4: 8.42857	Sterimol/L: 13.2935

Surface and Volume Properties
Accessible surface: 531.586	Positive charged surface: 381.128	Negative charged surface: 147.412	Volume: 282.875
Hydrophobic surface: 465.423	Hydrophilic surface: 66.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.