MMsINC Database Search


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

MMsINC code: MMs02223614

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1cncnc1N

InChI:

InChI=1/C12H13N3O2/c1-16-10-4-3-8(5-11(10)17-2)9-6-14-7-15-12(9)13/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5572 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.84702	SlogP: 1.743	Reactive groups: 0

Topological Properties
Globularity: 0.0740166	Sterimol/B1: 2.36307	Sterimol/B2: 2.86675	Sterimol/B3: 3.48295
Sterimol/B4: 7.17308	Sterimol/L: 14.036

Surface and Volume Properties
Accessible surface: 444.186	Positive charged surface: 352.813	Negative charged surface: 87.4012	Volume: 220
Hydrophobic surface: 303.655	Hydrophilic surface: 140.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.