MMsINC Database Search


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MMsINC code: MMs00111204

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(N1CCn2c3c(nc12)cccc3)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2021 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.7544	SlogP: 2.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0248813	Sterimol/B1: 2.37576	Sterimol/B2: 2.38681	Sterimol/B3: 3.08212
Sterimol/B4: 5.97305	Sterimol/L: 13.0585

Surface and Volume Properties
Accessible surface: 432.555	Positive charged surface: 294.482	Negative charged surface: 138.072	Volume: 211.875
Hydrophobic surface: 352.318	Hydrophilic surface: 80.237

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.