MMsINC Database Search


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MMsINC code: MMs02114660

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₄

SMILES:

Clc1ccc(cc1)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H10ClN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0701 kcal/mol

Physical Properties
Molecular Weight: 307.693 g/mol	logS: -5.26399	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0669454	Sterimol/B1: 2.43259	Sterimol/B2: 3.65231	Sterimol/B3: 4.85898
Sterimol/B4: 5.38335	Sterimol/L: 16.8042

Surface and Volume Properties
Accessible surface: 501.659	Positive charged surface: 176.279	Negative charged surface: 325.38	Volume: 252
Hydrophobic surface: 336.869	Hydrophilic surface: 164.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.