MMsINC Database Search


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MMsINC code: MMs00090027

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C(N1CCn2c3c(nc12)cccc3)C

InChI:

InChI=1/C11H11N3O/c1-8(15)13-6-7-14-10-5-3-2-4-9(10)12-11(13)14/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5164 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.55263	SlogP: 1.6692	Reactive groups: 0

Topological Properties
Globularity: 0.0254394	Sterimol/B1: 2.22199	Sterimol/B2: 2.37612	Sterimol/B3: 2.38843
Sterimol/B4: 6.31811	Sterimol/L: 12.2478

Surface and Volume Properties
Accessible surface: 400.009	Positive charged surface: 261.04	Negative charged surface: 138.969	Volume: 194.75
Hydrophobic surface: 331.944	Hydrophilic surface: 68.065

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.