MMsINC Database Search


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MMsINC code: MMs00095133

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)c1ccoc1C

InChI:

InChI=1/C13H10ClN3O4/c1-8-10(4-5-21-8)13(18)16-15-7-9-2-3-11(14)12(6-9)17(19)20/h2-7H,1H3,(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6299 kcal/mol

Physical Properties
Molecular Weight: 307.693 g/mol	logS: -4.97471	SlogP: 2.91352	Reactive groups: 0

Topological Properties
Globularity: 0.00279392	Sterimol/B1: 2.1023	Sterimol/B2: 2.51184	Sterimol/B3: 2.55588
Sterimol/B4: 6.08606	Sterimol/L: 16.5467

Surface and Volume Properties
Accessible surface: 522.265	Positive charged surface: 216.68	Negative charged surface: 305.585	Volume: 257.875
Hydrophobic surface: 370.05	Hydrophilic surface: 152.215

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.