MMsINC Database Search


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MMsINC code: MMs02175023

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₃

SMILES:

Clc1cc([N+](=O)[O-])c(N=Nc2cc(cc(C)c2O)C)cc1

InChI:

InChI=1/C14H12ClN3O3/c1-8-5-9(2)14(19)12(6-8)17-16-11-4-3-10(15)7-13(11)18(20)21/h3-7,19H,1-2H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.621 kcal/mol

Physical Properties
Molecular Weight: 305.721 g/mol	logS: -5.07464	SlogP: 4.98604	Reactive groups: 0

Topological Properties
Globularity: 0.175918	Sterimol/B1: 2.18696	Sterimol/B2: 2.19568	Sterimol/B3: 5.6246
Sterimol/B4: 6.74996	Sterimol/L: 13.1901

Surface and Volume Properties
Accessible surface: 484.729	Positive charged surface: 204.027	Negative charged surface: 280.703	Volume: 260.625
Hydrophobic surface: 367.374	Hydrophilic surface: 117.355

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