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MMsINC code: MMs00314385

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1ccc(cc1)C)C(Cc1ccccc1C)c1[nH]nnn1

InChI:

InChI=1/C18H19N5O/c1-12-7-9-15(10-8-12)19-18(24)16(17-20-22-23-21-17)11-14-6-4-3-5-13(14)2/h3-10,16H,11H2,1-2H3,(H,19,24)(H,20,21,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7958 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.85051	SlogP: 2.78151	Reactive groups: 0

Topological Properties
Globularity: 0.0453983	Sterimol/B1: 3.0539	Sterimol/B2: 3.40583	Sterimol/B3: 4.15871
Sterimol/B4: 6.32106	Sterimol/L: 17.4055

Surface and Volume Properties
Accessible surface: 569.333	Positive charged surface: 302.895	Negative charged surface: 236.199	Volume: 309.75
Hydrophobic surface: 474.353	Hydrophilic surface: 94.98

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

MMs00314386
ASINEX-ZINC04169550