MMsINC Database Search


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MMsINC code: MMs00504280

Type: Neutral
Formula: C₉H₉Cl₂N₅

SMILES:

Clc1c(cccc1Cl)CNc1nnnn1C

InChI:

InChI=1/C9H9Cl2N5/c1-16-9(13-14-15-16)12-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4603 kcal/mol

Physical Properties
Molecular Weight: 258.112 g/mol	logS: -2.86415	SlogP: 2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.124131	Sterimol/B1: 2.4048	Sterimol/B2: 3.06485	Sterimol/B3: 5.01079
Sterimol/B4: 5.19344	Sterimol/L: 12.8114

Surface and Volume Properties
Accessible surface: 438.869	Positive charged surface: 195.046	Negative charged surface: 208.924	Volume: 214.625
Hydrophobic surface: 368.817	Hydrophilic surface: 70.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.