MMsINC Database Search


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MMsINC code: MMs00800794

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S1C(CN=C1Nc1nccc(c1)C)C

InChI:

InChI=1/C10H13N3S/c1-7-3-4-11-9(5-7)13-10-12-6-8(2)14-10/h3-5,8H,6H2,1-2H3,(H,11,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8382 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.73267	SlogP: 2.29322	Reactive groups: 0

Topological Properties
Globularity: 0.0342282	Sterimol/B1: 2.93888	Sterimol/B2: 3.07528	Sterimol/B3: 3.27279
Sterimol/B4: 4.91395	Sterimol/L: 13.9879

Surface and Volume Properties
Accessible surface: 426.085	Positive charged surface: 298.524	Negative charged surface: 127.562	Volume: 202.125
Hydrophobic surface: 318.768	Hydrophilic surface: 107.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.