MMsINC Database Search


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MMsINC code: MMs03462609

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1cc(ccc1C)C)Nc1ncccc1

InChI:

InChI=1/C14H15N3S/c1-10-6-7-11(2)12(9-10)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.352 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -4.1562	SlogP: 3.50734	Reactive groups: 0

Topological Properties
Globularity: 0.0362533	Sterimol/B1: 2.0374	Sterimol/B2: 2.30628	Sterimol/B3: 3.27687
Sterimol/B4: 7.68467	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 489.441	Positive charged surface: 303.41	Negative charged surface: 186.032	Volume: 253.25
Hydrophobic surface: 403.249	Hydrophilic surface: 86.192

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.