MMsINC Database Search


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MMsINC code: MMs03469976

Type: Ionized
Formula: C₈H₉ClN₅+

SMILES:

Clc1cc2[nH]c(nc2cc1)NC(=[NH2+])N

InChI:

InChI=1/C8H8ClN5/c9-4-1-2-5-6(3-4)13-8(12-5)14-7(10)11/h1-3H,(H5,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-50.3846 kcal/mol

Physical Properties
Molecular Weight: 210.648 g/mol	logS: -3.46628	SlogP: -0.298	Reactive groups: 0

Topological Properties
Globularity: 0.0205369	Sterimol/B1: 2.41671	Sterimol/B2: 2.51231	Sterimol/B3: 3.444
Sterimol/B4: 4.48291	Sterimol/L: 13.3268

Surface and Volume Properties
Accessible surface: 401.891	Positive charged surface: 234.851	Negative charged surface: 167.039	Volume: 181.875
Hydrophobic surface: 198.471	Hydrophilic surface: 203.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs03469975
PUBCHEM-ZINC05974313