MMsINC Database Search


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

MMsINC code: MMs01136908

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(N\N=C\c1c(cccc1C)C)c1cccnc1

InChI:

InChI=1/C15H15N3O/c1-11-5-3-6-12(2)14(11)10-17-18-15(19)13-7-4-8-16-9-13/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.021 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.22785	SlogP: 2.46234	Reactive groups: 0

Topological Properties
Globularity: 0.00646365	Sterimol/B1: 2.35083	Sterimol/B2: 2.42956	Sterimol/B3: 2.49222
Sterimol/B4: 6.73953	Sterimol/L: 16.2538

Surface and Volume Properties
Accessible surface: 489.736	Positive charged surface: 317.288	Negative charged surface: 172.447	Volume: 255.375
Hydrophobic surface: 415.18	Hydrophilic surface: 74.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.