MMsINC Database Search


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MMsINC code: MMs03092622

Type: Neutral
Formula: C₁₆H₁₃ClN₆O₃

SMILES:

Clc1cc(-c2nc(nc(n2)N)Nc2ccc([N+](=O)[O-])cc2)c(OC)cc1

InChI:

InChI=1/C16H13ClN6O3/c1-26-13-7-2-9(17)8-12(13)14-20-15(18)22-16(21-14)19-10-3-5-11(6-4-10)23(24)25/h2-8H,1H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7229 kcal/mol

Physical Properties
Molecular Weight: 372.772 g/mol	logS: -7.25544	SlogP: 3.4346	Reactive groups: 0

Topological Properties
Globularity: 0.0138338	Sterimol/B1: 2.48161	Sterimol/B2: 2.54112	Sterimol/B3: 3.00456
Sterimol/B4: 8.65054	Sterimol/L: 17.8003

Surface and Volume Properties
Accessible surface: 596.014	Positive charged surface: 314.597	Negative charged surface: 275.436	Volume: 312
Hydrophobic surface: 384.908	Hydrophilic surface: 211.106

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.