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MMsINC code: MMs00549880

Type: Ionized
Formula: C₂₀H₁₆N₅O₂-

SMILES:

O=C([O-])c1cc(Nc2nc3c(nc2-n2nc(cc2C)C)cccc3)ccc1

InChI:

InChI=1/C20H17N5O2/c1-12-10-13(2)25(24-12)19-18(22-16-8-3-4-9-17(16)23-19)21-15-7-5-6-14(11-15)20(26)27/h3-11H,1-2H3,(H,21,22)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2703 kcal/mol

Physical Properties
Molecular Weight: 358.381 g/mol	logS: -3.93746	SlogP: 2.53944	Reactive groups: 0

Topological Properties
Globularity: 0.00645903	Sterimol/B1: 2.37872	Sterimol/B2: 2.38535	Sterimol/B3: 2.57548
Sterimol/B4: 10.2197	Sterimol/L: 16.2506

Surface and Volume Properties
Accessible surface: 595.023	Positive charged surface: 318.184	Negative charged surface: 276.839	Volume: 333.625
Hydrophobic surface: 455.758	Hydrophilic surface: 139.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00549879
CHEMBLOCK-ZINC04396344