MMsINC Database Search


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MMsINC code: MMs03469971

Type: Neutral
Formula: C₁₂H₁₁ClN₄

SMILES:

Clc1cc2-c3c(nc(nc3N)N)CCc2cc1

InChI:

InChI=1/C12H11ClN4/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(14)17-12(15)16-9/h1,3,5H,2,4H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.258 kcal/mol

Physical Properties
Molecular Weight: 246.701 g/mol	logS: -4.17499	SlogP: 2.05994	Reactive groups: 0

Topological Properties
Globularity: 0.0303948	Sterimol/B1: 2.88558	Sterimol/B2: 3.00502	Sterimol/B3: 4.72169
Sterimol/B4: 4.80222	Sterimol/L: 12.8094

Surface and Volume Properties
Accessible surface: 428.737	Positive charged surface: 251.69	Negative charged surface: 169.067	Volume: 215.75
Hydrophobic surface: 260.275	Hydrophilic surface: 168.462

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.