MMsINC Database Search


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MMsINC code: MMs00092567

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2CCCCc2c2c1ncnc2-n1cccc1

InChI:

InChI=1/C14H13N3S/c1-2-6-11-10(5-1)12-13(17-7-3-4-8-17)15-9-16-14(12)18-11/h3-4,7-9H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2259 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.11383	SlogP: 3.36074	Reactive groups: 0

Topological Properties
Globularity: 0.0940253	Sterimol/B1: 2.65732	Sterimol/B2: 2.66833	Sterimol/B3: 3.65752
Sterimol/B4: 7.74499	Sterimol/L: 10.8404

Surface and Volume Properties
Accessible surface: 439.109	Positive charged surface: 270.936	Negative charged surface: 163.042	Volume: 236.375
Hydrophobic surface: 339.448	Hydrophilic surface: 99.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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.