MMsINC Database Search


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MMsINC code: MMs00499654

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1cccnc1)N(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.259 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.28554	SlogP: 3.1768	Reactive groups: 0

Topological Properties
Globularity: 0.11843	Sterimol/B1: 2.38066	Sterimol/B2: 3.31292	Sterimol/B3: 4.32501
Sterimol/B4: 7.28163	Sterimol/L: 14.3394

Surface and Volume Properties
Accessible surface: 477.553	Positive charged surface: 310.905	Negative charged surface: 166.648	Volume: 251.75
Hydrophobic surface: 404.722	Hydrophilic surface: 72.831

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.