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PUBCHEM-ZINC04226165

MMsINC code: MMs03103877

Type: Ionized
Formula: C₁₉H₁₅N₄O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N4O2/c24-19(25)17(9-12-10-20-15-7-3-1-5-13(12)15)23-18-14-6-2-4-8-16(14)21-11-22-18/h1-8,10-11,17,20H,9H2,(H,24,25)(H,21,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.096 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 331.355 g/mol	logS: -4.6177	SlogP: 1.88417	Reactive groups: 0

Topological Properties
Globularity: 0.145299	Sterimol/B1: 3.15521	Sterimol/B2: 4.25906	Sterimol/B3: 4.81399
Sterimol/B4: 6.80978	Sterimol/L: 14.1052

Surface and Volume Properties
Accessible surface: 536.383	Positive charged surface: 304.349	Negative charged surface: 226.739	Volume: 311
Hydrophobic surface: 364.208	Hydrophilic surface: 172.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03103876
PUBCHEM-ZINC04226165