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MMsINC code: MMs02683273

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CC)c1ccc(cc1)-c1n[nH]c(C(=O)N\N=C\c2cccnc2)c1C

InChI:

InChI=1/C19H19N5O2/c1-3-26-16-8-6-15(7-9-16)17-13(2)18(23-22-17)19(25)24-21-12-14-5-4-10-20-11-14/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)=97.5353 kcal/mol

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

Topological Properties
Globularity: 0.00729721	Sterimol/B1: 2.68442	Sterimol/B2: 2.81563	Sterimol/B3: 3.10217
Sterimol/B4: 4.97481	Sterimol/L: 22.7292

Surface and Volume Properties
Accessible surface: 646.842	Positive charged surface: 428.015	Negative charged surface: 218.826	Volume: 336.5
Hydrophobic surface: 465.567	Hydrophilic surface: 181.275

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.