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NCID-ZINC01669975

MMsINC code: MMs02306077

Type: Tautomer
Formula: C₅H₂ClFN₄

SMILES:

Clc1nc(F)nc2[nH]cnc12

InChI:

InChI=1/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.423 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.55 g/mol	logS: -3.41421	SlogP: 1.1454	Reactive groups: 1

Topological Properties
Globularity: 2.42431e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09903	Sterimol/B3: 3.57327
Sterimol/B4: 4.753	Sterimol/L: 9.42129

Surface and Volume Properties
Accessible surface: 302.014	Positive charged surface: 143.373	Negative charged surface: 158.64	Volume: 123.75
Hydrophobic surface: 186.687	Hydrophilic surface: 115.327

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:

MMs02306076
NCID-ZINC01669975