MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02828416

Type: Ionized
Formula: C₁₆H₁₆N₅O₃-

SMILES:

O(C)c1ccc(-n2c3ncnc(NC(C(=O)[O-])(C)C)c3nc2)cc1

InChI:

InChI=1/C16H17N5O3/c1-16(2,15(22)23)20-13-12-14(18-8-17-13)21(9-19-12)10-4-6-11(24-3)7-5-10/h4-9H,1-3H3,(H,22,23)(H,17,18,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.449 kcal/mol

Physical Properties
Molecular Weight: 326.336 g/mol	logS: -4.25862	SlogP: 0.7645	Reactive groups: 0

Topological Properties
Globularity: 0.0256513	Sterimol/B1: 2.3785	Sterimol/B2: 3.78432	Sterimol/B3: 4.92316
Sterimol/B4: 5.32371	Sterimol/L: 18.7735

Surface and Volume Properties
Accessible surface: 561.831	Positive charged surface: 371.338	Negative charged surface: 190.493	Volume: 301
Hydrophobic surface: 373.824	Hydrophilic surface: 188.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02828415
PUBCHEM-ZINC01858678