MMsINC Database Search


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MMsINC code: MMs01335427

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1c2c(ccc1)cncc2)NCC(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9951 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.77775	SlogP: 3.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0373866	Sterimol/B1: 2.75578	Sterimol/B2: 3.68029	Sterimol/B3: 3.94434
Sterimol/B4: 6.09281	Sterimol/L: 14.9774

Surface and Volume Properties
Accessible surface: 489.611	Positive charged surface: 306.179	Negative charged surface: 174.383	Volume: 253.875
Hydrophobic surface: 354.537	Hydrophilic surface: 135.074

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.