MMsINC Database Search


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MMsINC code: MMs00272240

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O(CC)c1cc2[nH]c(nc2cc1)NCCO

InChI:

InChI=1/C11H15N3O2/c1-2-16-8-3-4-9-10(7-8)14-11(13-9)12-5-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9993 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.37783	SlogP: 1.3658	Reactive groups: 0

Topological Properties
Globularity: 0.0152139	Sterimol/B1: 2.52548	Sterimol/B2: 2.59036	Sterimol/B3: 2.73446
Sterimol/B4: 5.38922	Sterimol/L: 16.7393

Surface and Volume Properties
Accessible surface: 466.27	Positive charged surface: 338.422	Negative charged surface: 127.848	Volume: 215.875
Hydrophobic surface: 304.664	Hydrophilic surface: 161.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.