MMsINC Database Search


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

MMsINC code: MMs01502211

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1c(cccc1C)CC)c1nccnc1

InChI:

InChI=1/C14H15N3O/c1-3-11-6-4-5-10(2)13(11)17-14(18)12-9-15-7-8-16-12/h4-9H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6573 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -1.82767	SlogP: 2.59969	Reactive groups: 0

Topological Properties
Globularity: 0.109172	Sterimol/B1: 2.4809	Sterimol/B2: 3.15751	Sterimol/B3: 4.31746
Sterimol/B4: 7.8853	Sterimol/L: 14.1479

Surface and Volume Properties
Accessible surface: 468.254	Positive charged surface: 323.212	Negative charged surface: 145.043	Volume: 240.625
Hydrophobic surface: 393.888	Hydrophilic surface: 74.366

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.