MMsINC Database Search


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MMsINC code: MMs02546106

Type: Neutral
Formula: C₉H₈Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1Cn1nc(nc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.46635 kcal/mol

Physical Properties
Molecular Weight: 243.097 g/mol	logS: -3.43649	SlogP: 2.4818	Reactive groups: 0

Topological Properties
Globularity: 0.184123	Sterimol/B1: 2.84323	Sterimol/B2: 3.06909	Sterimol/B3: 4.28946
Sterimol/B4: 5.48954	Sterimol/L: 12.4934

Surface and Volume Properties
Accessible surface: 420.123	Positive charged surface: 213.181	Negative charged surface: 206.942	Volume: 201.5
Hydrophobic surface: 291.833	Hydrophilic surface: 128.29

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.