MMsINC Database Search


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MMsINC code: MMs00829774

Type: Neutral
Formula: C₁₀H₁₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)N2CCNC2=O)ccc1

InChI:

InChI=1/C10H10ClN3O2/c11-7-2-1-3-8(6-7)13-10(16)14-5-4-12-9(14)15/h1-3,6H,4-5H2,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6718 kcal/mol

Physical Properties
Molecular Weight: 239.662 g/mol	logS: -2.43386	SlogP: 1.8971	Reactive groups: 0

Topological Properties
Globularity: 0.0213356	Sterimol/B1: 2.097	Sterimol/B2: 2.62134	Sterimol/B3: 2.95446
Sterimol/B4: 5.9548	Sterimol/L: 13.129

Surface and Volume Properties
Accessible surface: 421.269	Positive charged surface: 240.675	Negative charged surface: 180.594	Volume: 204.375
Hydrophobic surface: 308.359	Hydrophilic surface: 112.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.