MMsINC Database Search


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MMsINC code: MMs00965165

Type: Neutral
Formula: C₁₇H₁₅N₅O₂S

SMILES:

s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C17H15N5O2S/c1-11-20-21(10-16(23)19-9-12-3-2-5-18-8-12)17(24)14-7-15-13(22(11)14)4-6-25-15/h2-8H,9-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2781 kcal/mol

Physical Properties
Molecular Weight: 353.406 g/mol	logS: -2.81693	SlogP: 2.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0295841	Sterimol/B1: 2.29827	Sterimol/B2: 3.16905	Sterimol/B3: 3.31866
Sterimol/B4: 7.25609	Sterimol/L: 19.7041

Surface and Volume Properties
Accessible surface: 595.288	Positive charged surface: 348.621	Negative charged surface: 246.668	Volume: 314
Hydrophobic surface: 466.326	Hydrophilic surface: 128.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.