MMsINC Database Search


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MMsINC code: MMs02173595

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)Nc1ccc(-n2ncnc2)cc1

InChI:

InChI=1/C18H18N6O2/c25-18(14-1-6-17(20-11-14)23-7-9-26-10-8-23)22-15-2-4-16(5-3-15)24-13-19-12-21-24/h1-6,11-13H,7-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.894 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -2.94325	SlogP: 1.7512	Reactive groups: 0

Topological Properties
Globularity: 0.0174182	Sterimol/B1: 2.58311	Sterimol/B2: 3.38981	Sterimol/B3: 3.76403
Sterimol/B4: 4.624	Sterimol/L: 20.5227

Surface and Volume Properties
Accessible surface: 601.286	Positive charged surface: 431.57	Negative charged surface: 169.716	Volume: 323.75
Hydrophobic surface: 458.561	Hydrophilic surface: 142.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.