MMsINC Database Search


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MMsINC code: MMs02097124

Type: Neutral
Formula: C₉H₉Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1-n1nnnc1N(C)C

InChI:

InChI=1/C9H9Cl2N5/c1-15(2)9-12-13-14-16(9)8-4-3-6(10)5-7(8)11/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.727 kcal/mol

Physical Properties
Molecular Weight: 258.112 g/mol	logS: -3.05106	SlogP: 2.0351	Reactive groups: 0

Topological Properties
Globularity: 0.153389	Sterimol/B1: 2.82863	Sterimol/B2: 2.87326	Sterimol/B3: 3.77829
Sterimol/B4: 5.58454	Sterimol/L: 12.2735

Surface and Volume Properties
Accessible surface: 425.982	Positive charged surface: 191.393	Negative charged surface: 201.153	Volume: 213
Hydrophobic surface: 388.798	Hydrophilic surface: 37.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.