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NCID-ZINC01572705

MMsINC code: MMs02232385

Type: Tautomer
Formula: C₈H₁₀ClN₃

SMILES:

Clc1cc(C)c(NC(N)=N)cc1

InChI:

InChI=1/C8H10ClN3/c1-5-4-6(9)2-3-7(5)12-8(10)11/h2-4H,1H3,(H4,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.21915 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.642 g/mol	logS: -2.6297	SlogP: 1.95379	Reactive groups: 0

Topological Properties
Globularity: 0.17785	Sterimol/B1: 3.16268	Sterimol/B2: 3.25563	Sterimol/B3: 3.5786
Sterimol/B4: 4.8065	Sterimol/L: 11.8633

Surface and Volume Properties
Accessible surface: 366.858	Positive charged surface: 196.028	Negative charged surface: 170.83	Volume: 170.625
Hydrophobic surface: 239.822	Hydrophilic surface: 127.036

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs02232384
NCID-ZINC01572705