MMsINC Database Search


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MMsINC code: MMs00437677

Type: Neutral
Formula: C₉H₈Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)CNc1[nH]ncn1

InChI:

InChI=1/C9H8Cl2N4/c10-7-2-1-6(3-8(7)11)4-12-9-13-5-14-15-9/h1-3,5H,4H2,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6964 kcal/mol

Physical Properties
Molecular Weight: 243.097 g/mol	logS: -3.61806	SlogP: 2.99	Reactive groups: 0

Topological Properties
Globularity: 0.0748796	Sterimol/B1: 2.43309	Sterimol/B2: 2.87561	Sterimol/B3: 3.29124
Sterimol/B4: 5.9267	Sterimol/L: 14.5407

Surface and Volume Properties
Accessible surface: 429.403	Positive charged surface: 212.706	Negative charged surface: 216.697	Volume: 201.625
Hydrophobic surface: 281.437	Hydrophilic surface: 147.966

Pharmacophoric Properties
Hydrogen bond donors: 3	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.