MMsINC Database Search


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MMsINC code: MMs00140853

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1N(C)c1ccc(O)cc1)-c1ccncc1

InChI:

InChI=1/C15H13N3OS/c1-18(12-2-4-13(19)5-3-12)15-17-14(10-20-15)11-6-8-16-9-7-11/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1531 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.38261	SlogP: 3.6786	Reactive groups: 0

Topological Properties
Globularity: 0.0423143	Sterimol/B1: 2.0005	Sterimol/B2: 2.98604	Sterimol/B3: 3.83755
Sterimol/B4: 6.5437	Sterimol/L: 16.1815

Surface and Volume Properties
Accessible surface: 505.22	Positive charged surface: 330.629	Negative charged surface: 174.591	Volume: 266.625
Hydrophobic surface: 427.861	Hydrophilic surface: 77.359

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.