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MMsINC code: MMs01338846

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₄O₄

SMILES:

Clc1cc(Cl)cnc1NC(=O)CN1N=C(c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C16H10Cl2N4O4/c17-8-5-11(18)14(19-6-8)20-12(23)7-22-15(24)10-4-2-1-3-9(10)13(21-22)16(25)26/h1-6H,7H2,(H,25,26)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.585 kcal/mol

Physical Properties
Molecular Weight: 393.186 g/mol	logS: -4.59943	SlogP: 2.2716	Reactive groups: 0

Topological Properties
Globularity: 0.113464	Sterimol/B1: 3.6113	Sterimol/B2: 4.0197	Sterimol/B3: 5.23766
Sterimol/B4: 6.98354	Sterimol/L: 16.7122

Surface and Volume Properties
Accessible surface: 596.505	Positive charged surface: 286.313	Negative charged surface: 310.192	Volume: 310.375
Hydrophobic surface: 405.647	Hydrophilic surface: 190.858

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

MMs01338847
ENAMINE-ZINC03264628