MMsINC Database Search


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MMsINC code: MMs00626253

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

S=C1NN=C(N1C)c1ccccc1C

InChI:

InChI=1/C10H11N3S/c1-7-5-3-4-6-8(7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1763 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -3.53639	SlogP: 1.47652	Reactive groups: 0

Topological Properties
Globularity: 0.155347	Sterimol/B1: 2.41478	Sterimol/B2: 2.57255	Sterimol/B3: 4.47422
Sterimol/B4: 5.89555	Sterimol/L: 12.781

Surface and Volume Properties
Accessible surface: 395.357	Positive charged surface: 217.406	Negative charged surface: 177.951	Volume: 196.125
Hydrophobic surface: 257.622	Hydrophilic surface: 137.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.