MMsINC Database Search


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MMsINC code: MMs01086348

Type: Neutral
Formula: C₁₃H₈ClN₃O₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C13H8ClN3O6/c14-10-6-8(17(22)23)1-3-11(10)15-13(19)9-5-7(16(20)21)2-4-12(9)18/h1-6,18H,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.436 kcal/mol

Physical Properties
Molecular Weight: 337.675 g/mol	logS: -5.30767	SlogP: 3.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0145016	Sterimol/B1: 2.097	Sterimol/B2: 3.52665	Sterimol/B3: 3.66534
Sterimol/B4: 5.98232	Sterimol/L: 15.9863

Surface and Volume Properties
Accessible surface: 510.745	Positive charged surface: 173.112	Negative charged surface: 337.633	Volume: 257.875
Hydrophobic surface: 278.36	Hydrophilic surface: 232.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.