MMsINC Database Search


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MMsINC code: MMs02127636

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1cccnc1)NCCc1ccccc1

InChI:

InChI=1/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7309 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.21606	SlogP: 2.61067	Reactive groups: 0

Topological Properties
Globularity: 0.0471803	Sterimol/B1: 2.94307	Sterimol/B2: 3.04851	Sterimol/B3: 4.0542
Sterimol/B4: 4.10527	Sterimol/L: 16.8096

Surface and Volume Properties
Accessible surface: 507.524	Positive charged surface: 313.513	Negative charged surface: 194.01	Volume: 256
Hydrophobic surface: 399.947	Hydrophilic surface: 107.577

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.