MMsINC Database Search


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MMsINC code: MMs01492597

Type: Neutral
Formula: C₁₇H₁₅N₅O₂S

SMILES:

S(CN1N=Nc2c(cccc2)C1=O)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C17H15N5O2S/c1-2-24-11-7-8-14-15(9-11)19-17(18-14)25-10-22-16(23)12-5-3-4-6-13(12)20-21-22/h3-9H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1246 kcal/mol

Physical Properties
Molecular Weight: 353.406 g/mol	logS: -5.67499	SlogP: 4.1659	Reactive groups: 0

Topological Properties
Globularity: 0.0460861	Sterimol/B1: 3.00084	Sterimol/B2: 4.02631	Sterimol/B3: 4.11471
Sterimol/B4: 6.8098	Sterimol/L: 18.0068

Surface and Volume Properties
Accessible surface: 593.128	Positive charged surface: 345.263	Negative charged surface: 247.865	Volume: 315.125
Hydrophobic surface: 436.73	Hydrophilic surface: 156.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.