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NCID-ZINC04411053

MMsINC code: MMs02385764

Type: Tautomer
Formula: C₅H₄ClN₅

SMILES:

Clc1nc(N)c2nc[nH]c2n1

InChI:

InChI=1/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5403 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.575 g/mol	logS: -2.84011	SlogP: 0.5885	Reactive groups: 1

Topological Properties
Globularity: 2.95624e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.09808	Sterimol/B3: 3.19743
Sterimol/B4: 5.92953	Sterimol/L: 9.18271

Surface and Volume Properties
Accessible surface: 320.421	Positive charged surface: 191.436	Negative charged surface: 128.985	Volume: 134.25
Hydrophobic surface: 155.027	Hydrophilic surface: 165.394

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02385763
NCID-ZINC04411053