MMsINC Database Search


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MMsINC code: MMs02609170

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cccc1-c1cnc(nc1)NCc1ccccc1

InChI:

InChI=1/C15H13N3S/c1-2-5-12(6-3-1)9-16-15-17-10-13(11-18-15)14-7-4-8-19-14/h1-8,10-11H,9H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.561 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.50277	SlogP: 4.0836	Reactive groups: 0

Topological Properties
Globularity: 0.0400657	Sterimol/B1: 3.572	Sterimol/B2: 3.61703	Sterimol/B3: 3.62027
Sterimol/B4: 3.73446	Sterimol/L: 18.0225

Surface and Volume Properties
Accessible surface: 515.977	Positive charged surface: 294.358	Negative charged surface: 221.619	Volume: 261.125
Hydrophobic surface: 460.338	Hydrophilic surface: 55.639

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.