MMsINC Database Search


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

MMsINC code: MMs02272890

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1NC=2N(CC1)c1c3c(ccc1)cccc3N=2

InChI:

InChI=1/C14H11N3O/c18-12-7-8-17-11-6-2-4-9-3-1-5-10(13(9)11)15-14(17)16-12/h1-6H,7-8H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1517 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.89128	SlogP: 2.1672	Reactive groups: 0

Topological Properties
Globularity: 0.0267735	Sterimol/B1: 2.9347	Sterimol/B2: 2.99245	Sterimol/B3: 3.08994
Sterimol/B4: 6.9999	Sterimol/L: 12.6022

Surface and Volume Properties
Accessible surface: 418.957	Positive charged surface: 244.37	Negative charged surface: 163.516	Volume: 217.25
Hydrophobic surface: 316.059	Hydrophilic surface: 102.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.