MMsINC Database Search


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MMsINC code: MMs00602448

Type: Neutral
Formula: C₉H₁₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)NNC(OC)=O)ccc1

InChI:

InChI=1/C9H10ClN3O3/c1-16-9(15)13-12-8(14)11-7-4-2-3-6(10)5-7/h2-5H,1H3,(H,13,15)(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4684 kcal/mol

Physical Properties
Molecular Weight: 243.65 g/mol	logS: -2.52379	SlogP: 1.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0130215	Sterimol/B1: 2.46433	Sterimol/B2: 2.56793	Sterimol/B3: 3.48956
Sterimol/B4: 4.75354	Sterimol/L: 14.9567

Surface and Volume Properties
Accessible surface: 450.71	Positive charged surface: 249.133	Negative charged surface: 201.577	Volume: 204.875
Hydrophobic surface: 308.089	Hydrophilic surface: 142.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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.