MMsINC Database Search


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MMsINC code: MMs00111207

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(N1CCCn2c3c(nc12)cccc3)CC

InChI:

InChI=1/C13H15N3O/c1-2-12(17)16-9-5-8-15-11-7-4-3-6-10(11)14-13(15)16/h3-4,6-7H,2,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.554 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.95617	SlogP: 2.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0428968	Sterimol/B1: 2.75947	Sterimol/B2: 2.77764	Sterimol/B3: 3.19486
Sterimol/B4: 7.50129	Sterimol/L: 12.6559

Surface and Volume Properties
Accessible surface: 443.438	Positive charged surface: 307.472	Negative charged surface: 135.966	Volume: 225.125
Hydrophobic surface: 370.804	Hydrophilic surface: 72.634

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.