MMsINC Database Search


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MMsINC code: MMs00353198

Type: Neutral
Formula: C₁₂H₁₁Cl₂N₃

SMILES:

Clc1ccccc1Cc1c(nc(nc1Cl)N)C

InChI:

InChI=1/C12H11Cl2N3/c1-7-9(11(14)17-12(15)16-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1408 kcal/mol

Physical Properties
Molecular Weight: 268.147 g/mol	logS: -4.50652	SlogP: 3.26479	Reactive groups: 0

Topological Properties
Globularity: 0.170838	Sterimol/B1: 2.28623	Sterimol/B2: 3.16424	Sterimol/B3: 3.93656
Sterimol/B4: 7.2365	Sterimol/L: 12.3204

Surface and Volume Properties
Accessible surface: 432.417	Positive charged surface: 224.953	Negative charged surface: 207.464	Volume: 230
Hydrophobic surface: 315.847	Hydrophilic surface: 116.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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.