MMsINC Database Search


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MMsINC code: MMs00102779

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₃

SMILES:

Clc1cc(-c2n[nH]c(c2)-c2ccccc2[N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C15H10ClN3O3/c16-9-5-6-15(20)11(7-9)13-8-12(17-18-13)10-3-1-2-4-14(10)19(21)22/h1-8,20H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.506 kcal/mol

Physical Properties
Molecular Weight: 315.716 g/mol	logS: -5.77385	SlogP: 4.0109	Reactive groups: 0

Topological Properties
Globularity: 0.0403463	Sterimol/B1: 2.21604	Sterimol/B2: 3.4658	Sterimol/B3: 3.98326
Sterimol/B4: 6.28168	Sterimol/L: 15.3418

Surface and Volume Properties
Accessible surface: 510.783	Positive charged surface: 223.93	Negative charged surface: 286.853	Volume: 265.625
Hydrophobic surface: 360.693	Hydrophilic surface: 150.09

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.