MMsINC Database Search


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MMsINC code: MMs02195393

Type: Neutral
Formula: C₉H₉N₄S+

SMILES:

s1nc2c(n1)c1[nH]c([nH+]c1cc2C)C

InChI:

InChI=1/C9H8N4S/c1-4-3-6-8(11-5(2)10-6)9-7(4)12-14-13-9/h3H,1-2H3,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6757 kcal/mol

Physical Properties
Molecular Weight: 205.265 g/mol	logS: -2.4427	SlogP: 1.60354	Reactive groups: 0

Topological Properties
Globularity: 0.0188781	Sterimol/B1: 2.37978	Sterimol/B2: 2.52669	Sterimol/B3: 2.69663
Sterimol/B4: 6.70857	Sterimol/L: 11.6777

Surface and Volume Properties
Accessible surface: 387.194	Positive charged surface: 277.91	Negative charged surface: 109.284	Volume: 181.5
Hydrophobic surface: 199.165	Hydrophilic surface: 188.029

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

MMs02195394
NANOSIN-ZINC01507268