MMsINC Database Search


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MMsINC code: MMs01229740

Type: Neutral
Formula: C₇H₉N₄S+

SMILES:

S(CC)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.11262 kcal/mol

Physical Properties
Molecular Weight: 181.243 g/mol	logS: -3.10742	SlogP: 0.884	Reactive groups: 0

Topological Properties
Globularity: 0.0178629	Sterimol/B1: 2.37516	Sterimol/B2: 2.37705	Sterimol/B3: 3.1337
Sterimol/B4: 5.49935	Sterimol/L: 12.1335

Surface and Volume Properties
Accessible surface: 367.739	Positive charged surface: 285.936	Negative charged surface: 81.8023	Volume: 164.875
Hydrophobic surface: 143.659	Hydrophilic surface: 224.08

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

MMs01229741
ENAMINE-ZINC00393694