MMsINC Database Search


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MMsINC code: MMs01378201

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₄

SMILES:

Clc1cc(NC(=O)C(Oc2cccnc2[N+](=O)[O-])C)ccc1

InChI:

InChI=1/C14H12ClN3O4/c1-9(14(19)17-11-5-2-4-10(15)8-11)22-12-6-3-7-16-13(12)18(20)21/h2-9H,1H3,(H,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.45 kcal/mol

Physical Properties
Molecular Weight: 321.72 g/mol	logS: -4.33654	SlogP: 3.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0501636	Sterimol/B1: 2.26097	Sterimol/B2: 2.49133	Sterimol/B3: 4.35437
Sterimol/B4: 6.85084	Sterimol/L: 16.8043

Surface and Volume Properties
Accessible surface: 531.214	Positive charged surface: 251.272	Negative charged surface: 279.942	Volume: 270.125
Hydrophobic surface: 376.333	Hydrophilic surface: 154.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.