MMsINC Database Search


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MMsINC code: MMs00272693

Type: Neutral
Formula: C₁₃H₁₃N₅S

SMILES:

S(CCC#N)c1nnc(n1CC=C)-c1ccncc1

InChI:

InChI=1/C13H13N5S/c1-2-9-18-12(11-4-7-15-8-5-11)16-17-13(18)19-10-3-6-14/h2,4-5,7-8H,1,3,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4188 kcal/mol

Physical Properties
Molecular Weight: 271.348 g/mol	logS: -3.68357	SlogP: 2.79828	Reactive groups: 0

Topological Properties
Globularity: 0.0308532	Sterimol/B1: 2.15673	Sterimol/B2: 2.32721	Sterimol/B3: 3.36536
Sterimol/B4: 8.04147	Sterimol/L: 15.9933

Surface and Volume Properties
Accessible surface: 505.822	Positive charged surface: 320.604	Negative charged surface: 185.218	Volume: 259.125
Hydrophobic surface: 293.325	Hydrophilic surface: 212.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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.