MMsINC Database Search


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MMsINC code: MMs00159171

Type: Neutral
Formula: C₁₅H₁₅N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C15H15N5O2S/c1-20-14(11-4-6-16-7-5-11)18-19-15(20)23-10-13(21)17-9-12-3-2-8-22-12/h2-8H,9-10H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1141 kcal/mol

Physical Properties
Molecular Weight: 329.384 g/mol	logS: -4.62009	SlogP: 2.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0162992	Sterimol/B1: 2.13551	Sterimol/B2: 3.22989	Sterimol/B3: 3.41615
Sterimol/B4: 6.51268	Sterimol/L: 19.472

Surface and Volume Properties
Accessible surface: 582.141	Positive charged surface: 364	Negative charged surface: 218.141	Volume: 297.25
Hydrophobic surface: 426.525	Hydrophilic surface: 155.616

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.