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MMsINC code: MMs03459908

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

Oc1n(nc(C)c1N=Nc1ccccc1C(O)=O)-c1ccccc1CC

InChI:

InChI=1/C19H18N4O3/c1-3-13-8-4-7-11-16(13)23-18(24)17(12(2)22-23)21-20-15-10-6-5-9-14(15)19(25)26/h4-11,24H,3H2,1-2H3,(H,25,26)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.857 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.33938	SlogP: 4.56229	Reactive groups: 0

Topological Properties
Globularity: 0.0753369	Sterimol/B1: 2.06455	Sterimol/B2: 4.61575	Sterimol/B3: 5.68084
Sterimol/B4: 6.67067	Sterimol/L: 16.5258

Surface and Volume Properties
Accessible surface: 606.241	Positive charged surface: 362.591	Negative charged surface: 243.65	Volume: 329.75
Hydrophobic surface: 477.556	Hydrophilic surface: 128.685

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

MMs03459909
PUBCHEM-ZINC05956816