MMsINC Database Search


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MMsINC code: MMs02344218

Type: Neutral
Formula: C₉H₁₀Cl₂N₄

SMILES:

Clc1nc(Cl)nc2n(cnc12)CCCC

InChI:

InChI=1/C9H10Cl2N4/c1-2-3-4-15-5-12-6-7(10)13-9(11)14-8(6)15/h5H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0207 kcal/mol

Physical Properties
Molecular Weight: 245.113 g/mol	logS: -4.79173	SlogP: 3.1996	Reactive groups: 1

Topological Properties
Globularity: 0.0811734	Sterimol/B1: 2.45288	Sterimol/B2: 3.98192	Sterimol/B3: 5.06828
Sterimol/B4: 5.13758	Sterimol/L: 13.7433

Surface and Volume Properties
Accessible surface: 438.997	Positive charged surface: 225.432	Negative charged surface: 213.565	Volume: 207.75
Hydrophobic surface: 353.469	Hydrophilic surface: 85.528

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.