MMsINC Database Search


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MMsINC code: MMs01230685

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H10ClN3O4/c14-9-5-6-12(15-7-9)16-13(18)8-21-11-4-2-1-3-10(11)17(19)20/h1-7H,8H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9682 kcal/mol

Physical Properties
Molecular Weight: 307.693 g/mol	logS: -4.00933	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.00341711	Sterimol/B1: 2.25049	Sterimol/B2: 2.49891	Sterimol/B3: 3.50595
Sterimol/B4: 5.79707	Sterimol/L: 17.3314

Surface and Volume Properties
Accessible surface: 519.104	Positive charged surface: 252.097	Negative charged surface: 267.007	Volume: 254.375
Hydrophobic surface: 380.743	Hydrophilic surface: 138.361

Pharmacophoric Properties
Hydrogen bond donors: 1	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.