MMsINC Database Search


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MMsINC code: MMs02246270

Type: Neutral
Formula: C₁₂H₈ClN₇O₂

SMILES:

Clc1nc2nc(nc(N)c2nc1-c1ccc([N+](=O)[O-])cc1)N

InChI:

InChI=1/C12H8ClN7O2/c13-9-7(5-1-3-6(4-2-5)20(21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H4,14,15,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.492 kcal/mol

Physical Properties
Molecular Weight: 317.696 g/mol	logS: -5.40972	SlogP: 1.8128	Reactive groups: 0

Topological Properties
Globularity: 0.0146985	Sterimol/B1: 2.13193	Sterimol/B2: 3.10035	Sterimol/B3: 3.94353
Sterimol/B4: 5.80284	Sterimol/L: 16.3191

Surface and Volume Properties
Accessible surface: 493.534	Positive charged surface: 238.128	Negative charged surface: 251.543	Volume: 249.625
Hydrophobic surface: 177.751	Hydrophilic surface: 315.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.