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MMsINC code: MMs03521727

Type: Neutral
Formula: C₁₇H₁₃ClN₄O₃

SMILES:

Clc1ccc(-n2nc(C)c(N=Nc3ccccc3C(O)=O)c2O)cc1

InChI:

InChI=1/C17H13ClN4O3/c1-10-15(20-19-14-5-3-2-4-13(14)17(24)25)16(23)22(21-10)12-8-6-11(18)7-9-12/h2-9,23H,1H3,(H,24,25)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.419 kcal/mol

Physical Properties
Molecular Weight: 356.769 g/mol	logS: -4.39798	SlogP: 4.65332	Reactive groups: 0

Topological Properties
Globularity: 0.0165009	Sterimol/B1: 2.16513	Sterimol/B2: 2.58065	Sterimol/B3: 2.9237
Sterimol/B4: 9.67431	Sterimol/L: 17.8512

Surface and Volume Properties
Accessible surface: 587.996	Positive charged surface: 301.16	Negative charged surface: 286.836	Volume: 310.75
Hydrophobic surface: 476.728	Hydrophilic surface: 111.268

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

MMs03521728
PUBCHEM-ZINC06068834