MMsINC Database Search


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MMsINC code: MMs00092296

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

s1c2nc(ccc2c(N)c1C(OCC)=O)-c1cccnc1

InChI:

InChI=1/C15H13N3O2S/c1-2-20-15(19)13-12(16)10-5-6-11(18-14(10)21-13)9-4-3-7-17-8-9/h3-8H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6299 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.11145	SlogP: 3.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0047561	Sterimol/B1: 2.37528	Sterimol/B2: 2.37638	Sterimol/B3: 2.64607
Sterimol/B4: 6.90751	Sterimol/L: 17.9258

Surface and Volume Properties
Accessible surface: 525.147	Positive charged surface: 322.856	Negative charged surface: 191.937	Volume: 270.5
Hydrophobic surface: 385.731	Hydrophilic surface: 139.416

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.