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NCID-ZINC01595876

MMsINC code: MMs02250074

Type: Tautomer
Formula: C₅H₄ClN₅

SMILES:

Clc1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C5H4ClN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/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)=17.5951 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.575 g/mol	logS: -2.84011	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 2.52029e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09851	Sterimol/B3: 2.38378
Sterimol/B4: 5.65805	Sterimol/L: 10.0697

Surface and Volume Properties
Accessible surface: 319.163	Positive charged surface: 187.868	Negative charged surface: 131.295	Volume: 132.625
Hydrophobic surface: 116.694	Hydrophilic surface: 202.469

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:

MMs02250073
NCID-ZINC01595876