MMsINC Database Search


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MMsINC code: MMs00586555

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ccc(cc1)C)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.995 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.62851	SlogP: 3.14302	Reactive groups: 0

Topological Properties
Globularity: 0.0355375	Sterimol/B1: 3.24306	Sterimol/B2: 3.27604	Sterimol/B3: 3.75259
Sterimol/B4: 4.32801	Sterimol/L: 17.1065

Surface and Volume Properties
Accessible surface: 502.174	Positive charged surface: 316.673	Negative charged surface: 185.501	Volume: 254.375
Hydrophobic surface: 395.673	Hydrophilic surface: 106.501

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.