MMsINC Database Search


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MMsINC code: MMs01579245

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₅

SMILES:

Clc1ccc(nc1)NC(=O)C(Oc1ccc(OC)cc1[N+](=O)[O-])C

InChI:

InChI=1/C15H14ClN3O5/c1-9(15(20)18-14-6-3-10(16)8-17-14)24-13-5-4-11(23-2)7-12(13)19(21)22/h3-9H,1-2H3,(H,17,18,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.823 kcal/mol

Physical Properties
Molecular Weight: 351.746 g/mol	logS: -4.38692	SlogP: 3.0578	Reactive groups: 0

Topological Properties
Globularity: 0.0455899	Sterimol/B1: 2.30286	Sterimol/B2: 2.7706	Sterimol/B3: 5.14171
Sterimol/B4: 6.93318	Sterimol/L: 18.9315

Surface and Volume Properties
Accessible surface: 576.091	Positive charged surface: 312.066	Negative charged surface: 264.025	Volume: 295.625
Hydrophobic surface: 422.202	Hydrophilic surface: 153.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.