MMsINC Database Search


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MMsINC code: MMs02940136

Type: Neutral
Formula: C₁₃H₁₇N₃S

SMILES:

S=C1NN=C(N1CCCC)c1cc(ccc1)C

InChI:

InChI=1/C13H17N3S/c1-3-4-8-16-12(14-15-13(16)17)11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7894 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -4.58059	SlogP: 2.64682	Reactive groups: 0

Topological Properties
Globularity: 0.0761414	Sterimol/B1: 2.30234	Sterimol/B2: 2.91758	Sterimol/B3: 3.86588
Sterimol/B4: 8.2353	Sterimol/L: 12.1375

Surface and Volume Properties
Accessible surface: 468.384	Positive charged surface: 268.715	Negative charged surface: 199.669	Volume: 248.75
Hydrophobic surface: 310.255	Hydrophilic surface: 158.129

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.