MMsINC Database Search


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MMsINC code: MMs02661939

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)COc1c(cc(cc1[N+](=O)[O-])C)C

InChI:

InChI=1/C15H14ClN3O4/c1-9-5-10(2)15(12(6-9)19(21)22)23-8-14(20)18-13-4-3-11(16)7-17-13/h3-7H,8H2,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6422 kcal/mol

Physical Properties
Molecular Weight: 335.747 g/mol	logS: -4.64372	SlogP: 3.27754	Reactive groups: 0

Topological Properties
Globularity: 0.0521107	Sterimol/B1: 3.48137	Sterimol/B2: 4.29526	Sterimol/B3: 4.90732
Sterimol/B4: 5.19686	Sterimol/L: 18.436

Surface and Volume Properties
Accessible surface: 559.233	Positive charged surface: 283.72	Negative charged surface: 275.513	Volume: 290
Hydrophobic surface: 434.117	Hydrophilic surface: 125.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.