MMsINC Database Search


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

MMsINC code: MMs01749369

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C14H13N3O2/c1-18-12-4-3-9(7-13(12)19-2)14-16-10-5-6-15-8-11(10)17-14/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9932 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.33286	SlogP: 2.6421	Reactive groups: 0

Topological Properties
Globularity: 0.00770655	Sterimol/B1: 2.25525	Sterimol/B2: 2.37301	Sterimol/B3: 2.38145
Sterimol/B4: 7.29141	Sterimol/L: 15.7364

Surface and Volume Properties
Accessible surface: 493.399	Positive charged surface: 380.104	Negative charged surface: 113.295	Volume: 241.125
Hydrophobic surface: 423.16	Hydrophilic surface: 70.239

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs01749370
IBS-ZINC00535761