MMsINC Database Search


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MMsINC code: MMs02370929

Type: Ionized
Formula: C₉H₉N₆O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2nc(ncn2)N)cc1

InChI:

InChI=1/C9H9N6O2S/c10-8-12-5-13-9(15-8)14-6-1-3-7(4-2-6)18(11,16)17/h1-5H,(H4-,10,11,12,13,14,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.8815 kcal/mol

Physical Properties
Molecular Weight: 265.277 g/mol	logS: -3.24588	SlogP: 0.169	Reactive groups: 0

Topological Properties
Globularity: 0.0206061	Sterimol/B1: 2.81844	Sterimol/B2: 3.575	Sterimol/B3: 3.62566
Sterimol/B4: 4.87148	Sterimol/L: 15.1216

Surface and Volume Properties
Accessible surface: 456.448	Positive charged surface: 253.015	Negative charged surface: 203.433	Volume: 216.5
Hydrophobic surface: 175.152	Hydrophilic surface: 281.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02370928
NCID-ZINC01842845