MMsINC Database Search


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MMsINC code: MMs02323440

Type: Neutral
Formula: C₉H₁₁N₃O₂S

SMILES:

S(CC)C(=O)NNC(=O)c1ccncc1

InChI:

InChI=1/C9H11N3O2S/c1-2-15-9(14)12-11-8(13)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3689 kcal/mol

Physical Properties
Molecular Weight: 225.272 g/mol	logS: -1.93241	SlogP: 1.1891	Reactive groups: 0

Topological Properties
Globularity: 0.00941062	Sterimol/B1: 2.3746	Sterimol/B2: 2.37589	Sterimol/B3: 3.20805
Sterimol/B4: 5.58981	Sterimol/L: 14.9363

Surface and Volume Properties
Accessible surface: 442.581	Positive charged surface: 282.158	Negative charged surface: 160.423	Volume: 202
Hydrophobic surface: 261.885	Hydrophilic surface: 180.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.