MMsINC Database Search


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MMsINC code: MMs01086354

Type: Neutral
Formula: C₁₄H₁₁ClN₄O₅

SMILES:

Clc1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC

InChI:

InChI=1/C14H11ClN4O5/c1-16-13-9(6-8(18(21)22)7-12(13)19(23)24)14(20)17-11-5-3-2-4-10(11)15/h2-7,16H,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.031 kcal/mol

Physical Properties
Molecular Weight: 350.718 g/mol	logS: -5.46608	SlogP: 3.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0305971	Sterimol/B1: 2.06085	Sterimol/B2: 2.50607	Sterimol/B3: 3.66649
Sterimol/B4: 8.68204	Sterimol/L: 15.2923

Surface and Volume Properties
Accessible surface: 527.439	Positive charged surface: 222.157	Negative charged surface: 305.282	Volume: 280.75
Hydrophobic surface: 343.457	Hydrophilic surface: 183.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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.