MMsINC Database Search


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MMsINC code: MMs01685446

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccccc1C(C)C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C18H17N3O/c1-12(2)13-7-3-4-8-14(13)21-18(22)17-11-19-15-9-5-6-10-16(15)20-17/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.816 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.9979	SlogP: 4.0055	Reactive groups: 0

Topological Properties
Globularity: 0.0411802	Sterimol/B1: 2.42216	Sterimol/B2: 2.50521	Sterimol/B3: 4.7878
Sterimol/B4: 7.37453	Sterimol/L: 15.9401

Surface and Volume Properties
Accessible surface: 540.959	Positive charged surface: 332.193	Negative charged surface: 208.766	Volume: 289.75
Hydrophobic surface: 427.857	Hydrophilic surface: 113.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.