MMsINC Database Search


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MMsINC code: MMs00330215

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O(CCn1c(cnc1N)-c1ccccc1)C

InChI:

InChI=1/C12H15N3O/c1-16-8-7-15-11(9-14-12(15)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9726 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.74355	SlogP: 2.0451	Reactive groups: 0

Topological Properties
Globularity: 0.0588206	Sterimol/B1: 2.33744	Sterimol/B2: 2.35681	Sterimol/B3: 3.5879
Sterimol/B4: 7.76754	Sterimol/L: 12.1273

Surface and Volume Properties
Accessible surface: 439.303	Positive charged surface: 318.587	Negative charged surface: 120.716	Volume: 219.625
Hydrophobic surface: 338.25	Hydrophilic surface: 101.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.