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NCID-ZINC04429067

MMsINC code: MMs02387228

Type: Tautomer
Formula: C₆H₆ClN₅

SMILES:

Clc1nc(NC)c2nc[nH]c2n1

InChI:

InChI=1/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7395 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.602 g/mol	logS: -2.91569	SlogP: 1.048	Reactive groups: 1

Topological Properties
Globularity: 0.0160973	Sterimol/B1: 2.37438	Sterimol/B2: 2.37561	Sterimol/B3: 3.03616
Sterimol/B4: 6.48331	Sterimol/L: 10.2436

Surface and Volume Properties
Accessible surface: 352.959	Positive charged surface: 242.552	Negative charged surface: 110.407	Volume: 151.875
Hydrophobic surface: 241.175	Hydrophilic surface: 111.784

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:

MMs02387227
NCID-ZINC04429067