MMsINC Database Search


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MMsINC code: MMs00071560

Type: Neutral
Formula: C₁₁H₁₃N₃S

SMILES:

S=C1NN=C(N1CC)c1ccccc1C

InChI:

InChI=1/C11H13N3S/c1-3-14-10(12-13-11(14)15)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6436 kcal/mol

Physical Properties
Molecular Weight: 219.312 g/mol	logS: -3.8636	SlogP: 1.86662	Reactive groups: 0

Topological Properties
Globularity: 0.323669	Sterimol/B1: 2.09269	Sterimol/B2: 3.32531	Sterimol/B3: 4.71097
Sterimol/B4: 6.14573	Sterimol/L: 12.7367

Surface and Volume Properties
Accessible surface: 420.173	Positive charged surface: 222.771	Negative charged surface: 197.401	Volume: 212.5
Hydrophobic surface: 265.008	Hydrophilic surface: 155.165

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.