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MMsINC code: MMs02294354

Type: Ionized
Formula: C₁₅H₁₃N₆O₂S-

SMILES:

S=C1NC(=Nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C15H14N6O2S/c1-21(10-4-2-8(3-5-10)14(22)23)7-9-6-17-12-11(18-9)13(24)20-15(16)19-12/h2-6H,7H2,1H3,(H,22,23)(H3,16,17,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.22 kcal/mol

Physical Properties
Molecular Weight: 341.375 g/mol	logS: -3.41792	SlogP: -0.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0538669	Sterimol/B1: 2.45705	Sterimol/B2: 2.52154	Sterimol/B3: 4.64025
Sterimol/B4: 6.48809	Sterimol/L: 17.9877

Surface and Volume Properties
Accessible surface: 564.469	Positive charged surface: 320.388	Negative charged surface: 244.081	Volume: 299
Hydrophobic surface: 233.696	Hydrophilic surface: 330.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02294353
NCID-ZINC01655753