MMsINC Database Search


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MMsINC code: MMs03204149

Type: Ionized
Formula: C₁₁H₁₀N₅O₃S-

SMILES:

S(=O)(=O)([O-])Nc1nc2c(n1C)ccc1ncc(nc12)C

InChI:

InChI=1/C11H11N5O3S/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(16(8)2)15-20(17,18)19/h3-5H,1-2H3,(H,14,15)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3408 kcal/mol

Physical Properties
Molecular Weight: 292.299 g/mol	logS: -1.7318	SlogP: 1.05622	Reactive groups: 0

Topological Properties
Globularity: 0.0216958	Sterimol/B1: 3.04793	Sterimol/B2: 3.051	Sterimol/B3: 3.18593
Sterimol/B4: 7.09931	Sterimol/L: 12.8985

Surface and Volume Properties
Accessible surface: 477.948	Positive charged surface: 268.157	Negative charged surface: 209.791	Volume: 238.125
Hydrophobic surface: 281.306	Hydrophilic surface: 196.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03204148
PUBCHEM-ZINC05116402