MMsINC Database Search


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MMsINC code: MMs02432818

Type: Neutral
Formula: C₁₀H₉ClN₂O₂

SMILES:

Clc1ccccc1CC1NC(=O)NC1=O

InChI:

InChI=1/C10H9ClN2O2/c11-7-4-2-1-3-6(7)5-8-9(14)13-10(15)12-8/h1-4,8H,5H2,(H2,12,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8975 kcal/mol

Physical Properties
Molecular Weight: 224.647 g/mol	logS: -2.70414	SlogP: 1.09047	Reactive groups: 0

Topological Properties
Globularity: 0.0827523	Sterimol/B1: 2.71349	Sterimol/B2: 2.85265	Sterimol/B3: 2.96124
Sterimol/B4: 6.22596	Sterimol/L: 11.8486

Surface and Volume Properties
Accessible surface: 396.576	Positive charged surface: 190.013	Negative charged surface: 206.563	Volume: 191.875
Hydrophobic surface: 239.594	Hydrophilic surface: 156.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.