MMsINC Database Search


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

MMsINC code: MMs00410707

Type: Ionized
Formula: C₁₆H₁₆N₅O₄-

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)[O-])Nc1cc(ccc1)C)C

InChI:

InChI=1/C16H17N5O4/c1-9-5-4-6-10(7-9)17-15-18-13-12(21(15)8-11(22)23)14(24)20(3)16(25)19(13)2/h4-7H,8H2,1-3H3,(H,17,18)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.2849 kcal/mol

Physical Properties
Molecular Weight: 342.335 g/mol	logS: -3.6406	SlogP: 0.59322	Reactive groups: 0

Topological Properties
Globularity: 0.019232	Sterimol/B1: 3.0293	Sterimol/B2: 3.13406	Sterimol/B3: 5.55446
Sterimol/B4: 5.63119	Sterimol/L: 16.3814

Surface and Volume Properties
Accessible surface: 560.977	Positive charged surface: 355.298	Negative charged surface: 205.679	Volume: 304.75
Hydrophobic surface: 386.61	Hydrophilic surface: 174.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00410706
ASINEX-ZINC04945662