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MMsINC code: MMs01754531

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CC)c1ccc(cc1)-c1n[nH]c(C(=O)N\N=C\c2ccncc2)c1C

InChI:

InChI=1/C19H19N5O2/c1-3-26-16-6-4-15(5-7-16)17-13(2)18(23-22-17)19(25)24-21-12-14-8-10-20-11-9-14/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3701 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.80221	SlogP: 2.94272	Reactive groups: 0

Topological Properties
Globularity: 0.00757731	Sterimol/B1: 2.68805	Sterimol/B2: 2.84534	Sterimol/B3: 3.69741
Sterimol/B4: 4.986	Sterimol/L: 22.6954

Surface and Volume Properties
Accessible surface: 649.849	Positive charged surface: 432.049	Negative charged surface: 217.801	Volume: 336.125
Hydrophobic surface: 468.648	Hydrophilic surface: 181.201

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.