MMsINC Database Search


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MMsINC code: MMs00499916

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(N(CC)c1ccccc1)Nc1cccnc1

InChI:

InChI=1/C14H15N3S/c1-2-17(13-8-4-3-5-9-13)14(18)16-12-7-6-10-15-11-12/h3-11H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.618 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.66871	SlogP: 3.3049	Reactive groups: 0

Topological Properties
Globularity: 0.110993	Sterimol/B1: 2.08619	Sterimol/B2: 2.57475	Sterimol/B3: 4.88327
Sterimol/B4: 6.72815	Sterimol/L: 14.3033

Surface and Volume Properties
Accessible surface: 479.754	Positive charged surface: 299.239	Negative charged surface: 180.515	Volume: 257
Hydrophobic surface: 395.724	Hydrophilic surface: 84.03

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.