MMsINC Database Search


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MMsINC code: MMs03396219

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₅

SMILES:

Clc1cc(C(=O)N=C2C=CC(=NC(=O)C)C=C2)c(O)c(N(O)O)c1

InChI:

InChI=1/C15H12ClN3O5/c1-8(20)17-10-2-4-11(5-3-10)18-15(22)12-6-9(16)7-13(14(12)21)19(23)24/h2-7,21,23-24H,1H3/b17-10-,18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.276 kcal/mol

Physical Properties
Molecular Weight: 349.73 g/mol	logS: -3.85314	SlogP: 2.3251	Reactive groups: 0

Topological Properties
Globularity: 0.0556119	Sterimol/B1: 2.51768	Sterimol/B2: 3.6467	Sterimol/B3: 3.84929
Sterimol/B4: 7.12939	Sterimol/L: 16.2408

Surface and Volume Properties
Accessible surface: 573.626	Positive charged surface: 280.812	Negative charged surface: 292.814	Volume: 293.75
Hydrophobic surface: 356.545	Hydrophilic surface: 217.081

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.