MMsINC Database Search


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MMsINC code: MMs02396250

Type: Neutral
Formula: C₅H₃Cl₂N₄+

SMILES:

Clc1nc2[nH+]c(Cl)[nH]c2cn1

InChI:

InChI=1/C5H2Cl2N4/c6-4-8-1-2-3(10-4)11-5(7)9-2/h1H,(H,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.42067 kcal/mol

Physical Properties
Molecular Weight: 190.013 g/mol	logS: -4.11961	SlogP: 1.0788	Reactive groups: 1

Topological Properties
Globularity: 1.63691e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09779	Sterimol/B3: 2.56734
Sterimol/B4: 4.97398	Sterimol/L: 11.7147

Surface and Volume Properties
Accessible surface: 327.103	Positive charged surface: 143.108	Negative charged surface: 183.995	Volume: 140.5
Hydrophobic surface: 169.709	Hydrophilic surface: 157.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs02396251
NCID-ZINC04715273