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MMsINC code: MMs00314277

Type: Ionized
Formula: C₁₈H₁₈N₅O-

SMILES:

O=C(Nc1cccc(C)c1C)C(Cc1ccccc1)c1nnn[n-]1

InChI:

InChI=1/C18H19N5O/c1-12-7-6-10-16(13(12)2)19-18(24)15(17-20-22-23-21-17)11-14-8-4-3-5-9-14/h3-10,15H,11H2,1-2H3,(H2,19,20,21,22,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6764 kcal/mol

Physical Properties
Molecular Weight: 320.376 g/mol	logS: -3.56145	SlogP: 2.41061	Reactive groups: 0

Topological Properties
Globularity: 0.0684923	Sterimol/B1: 3.45228	Sterimol/B2: 4.21271	Sterimol/B3: 4.88196
Sterimol/B4: 5.6703	Sterimol/L: 17.0845

Surface and Volume Properties
Accessible surface: 563.362	Positive charged surface: 278.693	Negative charged surface: 284.668	Volume: 315.25
Hydrophobic surface: 446.991	Hydrophilic surface: 116.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00314276
ASINEX-ZINC04169444