MMsINC Database Search


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MMsINC code: MMs03091935

Type: Neutral
Formula: C₇H₅ClN₄O₄

SMILES:

Clc1[nH]c2c(n1)N(C(O)=O)C(=O)N(C)C2=O

InChI:

InChI=1/C7H5ClN4O4/c1-11-4(13)2-3(10-5(8)9-2)12(6(11)14)7(15)16/h1H3,(H,9,10)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.8418 kcal/mol

Physical Properties
Molecular Weight: 244.594 g/mol	logS: -2.18215	SlogP: 0.7531	Reactive groups: 0

Topological Properties
Globularity: 0.01576	Sterimol/B1: 2.09877	Sterimol/B2: 2.51314	Sterimol/B3: 3.13728
Sterimol/B4: 6.90865	Sterimol/L: 11.7858

Surface and Volume Properties
Accessible surface: 384.548	Positive charged surface: 203.65	Negative charged surface: 180.899	Volume: 175.25
Hydrophobic surface: 155.277	Hydrophilic surface: 229.271

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.