MMsINC Database Search


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MMsINC code: MMs00632110

Type: Neutral
Formula: C₁₁H₁₃N₃S

SMILES:

S=C1NN=C(N1CCC)c1ccccc1

InChI:

InChI=1/C11H13N3S/c1-2-8-14-10(12-13-11(14)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4972 kcal/mol

Physical Properties
Molecular Weight: 219.312 g/mol	logS: -3.59145	SlogP: 1.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0532903	Sterimol/B1: 2.04002	Sterimol/B2: 2.66742	Sterimol/B3: 2.9938
Sterimol/B4: 7.84673	Sterimol/L: 12.1046

Surface and Volume Properties
Accessible surface: 421.816	Positive charged surface: 226.202	Negative charged surface: 195.614	Volume: 214.5
Hydrophobic surface: 265.159	Hydrophilic surface: 156.657

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.