MMsINC Database Search


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MMsINC code: MMs00599407

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C14H11ClN2O3/c1-9-7-11(15)5-6-13(9)16-14(18)10-3-2-4-12(8-10)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0416 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -5.03986	SlogP: 3.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0166337	Sterimol/B1: 2.08664	Sterimol/B2: 2.16107	Sterimol/B3: 3.01432
Sterimol/B4: 6.65067	Sterimol/L: 16.4525

Surface and Volume Properties
Accessible surface: 492.91	Positive charged surface: 196.486	Negative charged surface: 296.423	Volume: 251
Hydrophobic surface: 381.803	Hydrophilic surface: 111.107

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.