MMsINC Database Search


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MMsINC code: MMs00274990

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S=C(Nc1nc(ccc1)C)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0388 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.50757	SlogP: 1.86242	Reactive groups: 0

Topological Properties
Globularity: 0.0235012	Sterimol/B1: 2.09756	Sterimol/B2: 2.64143	Sterimol/B3: 2.88767
Sterimol/B4: 6.58832	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 438.922	Positive charged surface: 266.524	Negative charged surface: 172.399	Volume: 205.625
Hydrophobic surface: 281.175	Hydrophilic surface: 157.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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.