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MMsINC code: MMs00314274

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1cc(ccc1C)C)C(Cc1ccccc1)c1[nH]nnn1

InChI:

InChI=1/C18H19N5O/c1-12-8-9-13(2)16(10-12)19-18(24)15(17-20-22-23-21-17)11-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,19,24)(H,20,21,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2048 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.53706	SlogP: 2.78151	Reactive groups: 0

Topological Properties
Globularity: 0.108365	Sterimol/B1: 2.0838	Sterimol/B2: 3.8471	Sterimol/B3: 5.55215
Sterimol/B4: 7.63082	Sterimol/L: 16.4854

Surface and Volume Properties
Accessible surface: 571.029	Positive charged surface: 306.008	Negative charged surface: 234.677	Volume: 314.625
Hydrophobic surface: 484.124	Hydrophilic surface: 86.905

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00314275
ASINEX-ZINC04169443