MMsINC Database Search


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MMsINC code: MMs02358141

Type: Ionized
Formula: C₁₀H₈N₇O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2NC3=NC(=NC(=O)C3=N2)N)cc1

InChI:

InChI=1/C10H9N7O3S/c11-10-13-8-7(9(18)14-10)15-17(16-8)5-1-3-6(4-2-5)21(12,19)20/h1-4H,(H5,11,12,13,14,16,18,19,20)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5016 kcal/mol

Physical Properties
Molecular Weight: 306.286 g/mol	logS: -3.17636	SlogP: -1.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0147604	Sterimol/B1: 2.67499	Sterimol/B2: 3.44899	Sterimol/B3: 3.49937
Sterimol/B4: 4.85605	Sterimol/L: 16.2897

Surface and Volume Properties
Accessible surface: 482.744	Positive charged surface: 229.391	Negative charged surface: 253.352	Volume: 234.375
Hydrophobic surface: 152.327	Hydrophilic surface: 330.417

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs02358140
NCID-ZINC01736924