MMsINC Database Search


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MMsINC code: MMs02668317

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1nc(ccc1)C)NCc1ccccc1

InChI:

InChI=1/C14H15N3S/c1-11-6-5-9-13(16-11)17-14(18)15-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9088 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.77924	SlogP: 3.14302	Reactive groups: 0

Topological Properties
Globularity: 0.0483884	Sterimol/B1: 2.13465	Sterimol/B2: 3.63629	Sterimol/B3: 3.63705
Sterimol/B4: 6.44718	Sterimol/L: 16.2375

Surface and Volume Properties
Accessible surface: 503.899	Positive charged surface: 299.964	Negative charged surface: 203.936	Volume: 255.5
Hydrophobic surface: 404.17	Hydrophilic surface: 99.729

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.