MMsINC Database Search


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MMsINC code: MMs03350777

Type: Neutral
Formula: C₁₄H₁₂N₄OS

SMILES:

s1c(ccc1\C=N/NC(=O)c1cc2[nH]cnc2cc1)C

InChI:

InChI=1/C14H12N4OS/c1-9-2-4-11(20-9)7-17-18-14(19)10-3-5-12-13(6-10)16-8-15-12/h2-8H,1H3,(H,15,16)(H,18,19)/b17-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5357 kcal/mol

Physical Properties
Molecular Weight: 284.343 g/mol	logS: -4.07791	SlogP: 2.69672	Reactive groups: 0

Topological Properties
Globularity: 0.0166105	Sterimol/B1: 1.98196	Sterimol/B2: 2.17096	Sterimol/B3: 3.21366
Sterimol/B4: 7.62351	Sterimol/L: 15.4135

Surface and Volume Properties
Accessible surface: 500.869	Positive charged surface: 298.952	Negative charged surface: 201.917	Volume: 257.375
Hydrophobic surface: 360.565	Hydrophilic surface: 140.304

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.