MMsINC Database Search


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

MMsINC code: MMs01749353

Type: Tautomer
Formula: C₁₄H₁₁N₅O

SMILES:

O=C(N\N=C/c1cccnc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H11N5O/c20-14(19-18-8-10-2-1-5-15-7-10)11-3-4-12-13(6-11)17-9-16-12/h1-9H,(H,16,17)(H,19,20)/b18-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.142 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -2.69971	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 0.0244541	Sterimol/B1: 2.097	Sterimol/B2: 2.91051	Sterimol/B3: 3.59199
Sterimol/B4: 6.29408	Sterimol/L: 15.1602

Surface and Volume Properties
Accessible surface: 477.997	Positive charged surface: 317.97	Negative charged surface: 160.028	Volume: 243.75
Hydrophobic surface: 326.664	Hydrophilic surface: 151.333

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs01749352
IBS-ZINC00535678