MMsINC Database Search


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MMsINC code: MMs01428247

Type: Neutral
Formula: C₁₅H₁₆N₄OS

SMILES:

S=C(N(Cc1cccnc1)CCC#N)NCc1occc1

InChI:

InChI=1/C15H16N4OS/c16-6-3-8-19(12-13-4-1-7-17-10-13)15(21)18-11-14-5-2-9-20-14/h1-2,4-5,7,9-10H,3,8,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2112 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -3.24044	SlogP: 2.99778	Reactive groups: 0

Topological Properties
Globularity: 0.116838	Sterimol/B1: 2.5416	Sterimol/B2: 3.5616	Sterimol/B3: 4.70158
Sterimol/B4: 8.77696	Sterimol/L: 15.0171

Surface and Volume Properties
Accessible surface: 546.207	Positive charged surface: 316.764	Negative charged surface: 229.443	Volume: 287.625
Hydrophobic surface: 378.182	Hydrophilic surface: 168.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.