MMsINC Database Search


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MMsINC code: MMs02330306

Type: Ionized
Formula: C₁₅H₁₅N₆O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNc1cc(nc2nc(cnc12)C)N

InChI:

InChI=1/C15H15N6O2S/c1-9-7-19-14-12(6-13(16)21-15(14)20-9)18-8-10-2-4-11(5-3-10)24(17,22)23/h2-7H,8H2,1H3,(H4-,16,17,18,20,21,22,23)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7309 kcal/mol

Physical Properties
Molecular Weight: 343.391 g/mol	logS: -3.29645	SlogP: 1.76552	Reactive groups: 0

Topological Properties
Globularity: 0.0405659	Sterimol/B1: 2.19057	Sterimol/B2: 3.34642	Sterimol/B3: 3.45815
Sterimol/B4: 8.89518	Sterimol/L: 17.2207

Surface and Volume Properties
Accessible surface: 582.513	Positive charged surface: 343.985	Negative charged surface: 238.528	Volume: 302.125
Hydrophobic surface: 332.932	Hydrophilic surface: 249.581

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs02330305
NCID-ZINC01700563