MMsINC Database Search


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MMsINC code: MMs02711054

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(\C=N\c2cc([N+](=O)[O-])ccc2C)c1O

InChI:

InChI=1/C14H10Cl2N2O3/c1-8-2-3-11(18(20)21)6-13(8)17-7-9-4-10(15)5-12(16)14(9)19/h2-7,19H,1H3/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1688 kcal/mol

Physical Properties
Molecular Weight: 325.151 g/mol	logS: -5.36695	SlogP: 4.66622	Reactive groups: 0

Topological Properties
Globularity: 0.0611971	Sterimol/B1: 2.09567	Sterimol/B2: 2.77446	Sterimol/B3: 4.29975
Sterimol/B4: 7.84349	Sterimol/L: 14.4925

Surface and Volume Properties
Accessible surface: 522.502	Positive charged surface: 203.914	Negative charged surface: 318.588	Volume: 269.25
Hydrophobic surface: 402.975	Hydrophilic surface: 119.527

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.