MMsINC Database Search


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MMsINC code: MMs00605114

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ncccc1)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.573 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.52732	SlogP: 2.61067	Reactive groups: 0

Topological Properties
Globularity: 0.0445054	Sterimol/B1: 3.40407	Sterimol/B2: 3.61119	Sterimol/B3: 3.63737
Sterimol/B4: 4.4391	Sterimol/L: 16.9062

Surface and Volume Properties
Accessible surface: 508.519	Positive charged surface: 307.049	Negative charged surface: 201.471	Volume: 254.125
Hydrophobic surface: 406.132	Hydrophilic surface: 102.387

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.