MMsINC Database Search


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MMsINC code: MMs00062073

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-2-6-14(7-3-1)17-19-16-9-5-4-8-15(16)18(20-17)21-10-12-22-13-11-21/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.961 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.35023	SlogP: 3.1334	Reactive groups: 0

Topological Properties
Globularity: 0.0791698	Sterimol/B1: 3.5768	Sterimol/B2: 3.5795	Sterimol/B3: 3.60627
Sterimol/B4: 8.21577	Sterimol/L: 13.3818

Surface and Volume Properties
Accessible surface: 522.74	Positive charged surface: 347.865	Negative charged surface: 166.12	Volume: 288
Hydrophobic surface: 475.061	Hydrophilic surface: 47.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.