MMsINC Database Search


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

MMsINC code: MMs00092358

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1cc2nc([nH]c2cc1)-c1cc(N)ccc1

InChI:

InChI=1/C14H13N3O/c1-18-11-5-6-12-13(8-11)17-14(16-12)9-3-2-4-10(15)7-9/h2-8H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4057 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.2615	SlogP: 2.8207	Reactive groups: 0

Topological Properties
Globularity: 0.00315467	Sterimol/B1: 2.37382	Sterimol/B2: 2.37657	Sterimol/B3: 3.51875
Sterimol/B4: 4.73504	Sterimol/L: 15.9459

Surface and Volume Properties
Accessible surface: 472.446	Positive charged surface: 312.305	Negative charged surface: 160.141	Volume: 234.75
Hydrophobic surface: 366.268	Hydrophilic surface: 106.178

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.