MMsINC Database Search


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MMsINC code: MMs02865539

Type: Neutral
Formula: C₈H₈ClN₅

SMILES:

Clc1c2c(nc(nc2N)N)ccc1N

InChI:

InChI=1/C8H8ClN5/c9-6-3(10)1-2-4-5(6)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.774 kcal/mol

Physical Properties
Molecular Weight: 209.64 g/mol	logS: -2.94435	SlogP: 1.0298	Reactive groups: 0

Topological Properties
Globularity: 0.00455302	Sterimol/B1: 2.097	Sterimol/B2: 2.12059	Sterimol/B3: 2.92766
Sterimol/B4: 6.19491	Sterimol/L: 11.5863

Surface and Volume Properties
Accessible surface: 367.776	Positive charged surface: 230.065	Negative charged surface: 132.303	Volume: 175.25
Hydrophobic surface: 139.738	Hydrophilic surface: 228.038

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.