MMsINC Database Search


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MMsINC code: MMs00141002

Type: Neutral
Formula: C₁₇H₁₄N₄S

SMILES:

s1c2nc3c(CCCC3)c(c2c(N)c1C#N)-c1cccnc1

InChI:

InChI=1/C17H14N4S/c18-8-13-16(19)15-14(10-4-3-7-20-9-10)11-5-1-2-6-12(11)21-17(15)22-13/h3-4,7,9H,1-2,5-6,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9845 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -4.87345	SlogP: 3.69092	Reactive groups: 0

Topological Properties
Globularity: 0.0824666	Sterimol/B1: 2.42701	Sterimol/B2: 3.23329	Sterimol/B3: 4.3812
Sterimol/B4: 8.88377	Sterimol/L: 13.6233

Surface and Volume Properties
Accessible surface: 507.58	Positive charged surface: 318.368	Negative charged surface: 184.267	Volume: 283.75
Hydrophobic surface: 366.074	Hydrophilic surface: 141.506

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.