MMsINC Database Search


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MMsINC code: MMs02165756

Type: Neutral
Formula: C₁₂H₁₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CNc1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H10ClN3O2/c13-10-3-1-9(2-4-10)7-14-12-6-5-11(8-15-12)16(17)18/h1-6,8H,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2118 kcal/mol

Physical Properties
Molecular Weight: 263.684 g/mol	logS: -3.52688	SlogP: 3.5217	Reactive groups: 0

Topological Properties
Globularity: 0.0674235	Sterimol/B1: 2.42001	Sterimol/B2: 3.24421	Sterimol/B3: 3.99235
Sterimol/B4: 4.81758	Sterimol/L: 16.7132

Surface and Volume Properties
Accessible surface: 472.48	Positive charged surface: 215.687	Negative charged surface: 256.793	Volume: 227.625
Hydrophobic surface: 343.032	Hydrophilic surface: 129.448

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