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MMsINC code: MMs00309769

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C19H19N5O2/c1-2-11-26-16-5-3-15(4-6-16)17-12-18(23-22-17)19(25)24-21-13-14-7-9-20-10-8-14/h3-10,12-13H,2,11H2,1H3,(H,22,23)(H,24,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.959 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.84351	SlogP: 3.0244	Reactive groups: 0

Topological Properties
Globularity: 0.00262779	Sterimol/B1: 2.3757	Sterimol/B2: 2.37606	Sterimol/B3: 3.04745
Sterimol/B4: 6.40717	Sterimol/L: 23.9486

Surface and Volume Properties
Accessible surface: 666.998	Positive charged surface: 439.119	Negative charged surface: 227.88	Volume: 337.875
Hydrophobic surface: 476.935	Hydrophilic surface: 190.063

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.