MMsINC Database Search


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

ASINEX-ZINC00814382

MMsINC code: MMs00177580

Type: Ionized
Formula: C₁₈H₁₈N₅O₃-

SMILES:

O=C1N=C(Nc2nc(cc(n2)C)C)N(C(C1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H19N5O3/c1-10-4-6-13(7-5-10)23-14(16(25)26)9-15(24)21-18(23)22-17-19-11(2)8-12(3)20-17/h4-8,14H,9H2,1-3H3,(H,25,26)(H,19,20,21,22,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8617 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.374 g/mol	logS: -4.52049	SlogP: 0.72516	Reactive groups: 0

Topological Properties
Globularity: 0.119967	Sterimol/B1: 2.32174	Sterimol/B2: 2.86057	Sterimol/B3: 5.40093
Sterimol/B4: 9.56488	Sterimol/L: 14.6342

Surface and Volume Properties
Accessible surface: 611.985	Positive charged surface: 356.263	Negative charged surface: 255.722	Volume: 327.25
Hydrophobic surface: 457.371	Hydrophilic surface: 154.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00177579
ASINEX-ZINC00814382