MMsINC Database Search


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

MMsINC code: MMs02696860

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(C)c1cc(Nc2[nH]c3c(n2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7489 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -4.07702	SlogP: 3.3151	Reactive groups: 0

Topological Properties
Globularity: 0.0179125	Sterimol/B1: 2.13161	Sterimol/B2: 2.54312	Sterimol/B3: 2.94532
Sterimol/B4: 7.07226	Sterimol/L: 14.1013

Surface and Volume Properties
Accessible surface: 471.121	Positive charged surface: 310.325	Negative charged surface: 160.796	Volume: 232.875
Hydrophobic surface: 388.713	Hydrophilic surface: 82.408

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.