MMsINC Database Search


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MMsINC code: MMs02632142

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S1C(CN=C1Nc1ccc(N)cc1)C

InChI:

InChI=1/C10H13N3S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6,11H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6324 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.92651	SlogP: 2.172	Reactive groups: 0

Topological Properties
Globularity: 0.038379	Sterimol/B1: 2.37284	Sterimol/B2: 3.33098	Sterimol/B3: 3.96256
Sterimol/B4: 4.51932	Sterimol/L: 13.8215

Surface and Volume Properties
Accessible surface: 418.591	Positive charged surface: 278.841	Negative charged surface: 139.75	Volume: 201.875
Hydrophobic surface: 263.589	Hydrophilic surface: 155.002

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