MMsINC Database Search


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

MMsINC code: MMs02792900

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C1NC(=NC=C1)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C12H13N3O/c1-8-5-9(2)7-10(6-8)14-12-13-4-3-11(16)15-12/h3-7H,1-2H3,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5873 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -3.27952	SlogP: 1.71484	Reactive groups: 0

Topological Properties
Globularity: 0.0469087	Sterimol/B1: 1.969	Sterimol/B2: 2.20532	Sterimol/B3: 3.38332
Sterimol/B4: 6.8043	Sterimol/L: 13.2939

Surface and Volume Properties
Accessible surface: 436.534	Positive charged surface: 284.218	Negative charged surface: 152.316	Volume: 211.25
Hydrophobic surface: 324.091	Hydrophilic surface: 112.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.