MMsINC Database Search


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MMsINC code: MMs03692156

Type: Neutral
Formula: C₁₄H₁₆Cl₃N₅O₂

SMILES:

Clc1ncc(cc1)CN/1CCN\C\1=C(/[N+](=O)[O-])\C(N(C)C)=C(Cl)Cl

InChI:

InChI=1/C14H16Cl3N5O2/c1-20(2)11(13(16)17)12(22(23)24)14-18-5-6-21(14)8-9-3-4-10(15)19-7-9/h3-4,7,18H,5-6,8H2,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.391 kcal/mol

Physical Properties
Molecular Weight: 392.674 g/mol	logS: -4.53444	SlogP: 3.1696	Reactive groups: 1

Topological Properties
Globularity: 0.20947	Sterimol/B1: 3.64343	Sterimol/B2: 4.61941	Sterimol/B3: 5.48934
Sterimol/B4: 6.77229	Sterimol/L: 13.7164

Surface and Volume Properties
Accessible surface: 542.439	Positive charged surface: 301.046	Negative charged surface: 241.392	Volume: 323
Hydrophobic surface: 422.491	Hydrophilic surface: 119.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.