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NCID-ZINC04715273

MMsINC code: MMs02396251

Type: Tautomer
Formula: C₅H₂Cl₂N₄

SMILES:

Clc1nc2[nH]c(Cl)nc2cn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6836 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.005 g/mol	logS: -4.144	SlogP: 1.6597	Reactive groups: 1

Topological Properties
Globularity: 2.06403e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09782	Sterimol/B3: 2.56373
Sterimol/B4: 4.98717	Sterimol/L: 11.6735

Surface and Volume Properties
Accessible surface: 323.479	Positive charged surface: 127.593	Negative charged surface: 195.885	Volume: 136.75
Hydrophobic surface: 218.137	Hydrophilic surface: 105.342

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02396250
NCID-ZINC04715273