MMsINC Database Search


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MMsINC code: MMs00073897

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O1CCN(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H13N3O/c1-2-4-10-9(3-1)12-11(13-10)14-5-7-15-8-6-14/h1-4H,5-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2168 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.62521	SlogP: 1.3995	Reactive groups: 0

Topological Properties
Globularity: 0.0375267	Sterimol/B1: 2.8356	Sterimol/B2: 3.07349	Sterimol/B3: 3.28349
Sterimol/B4: 4.51984	Sterimol/L: 12.7525

Surface and Volume Properties
Accessible surface: 415.564	Positive charged surface: 302.09	Negative charged surface: 113.474	Volume: 195.625
Hydrophobic surface: 342.518	Hydrophilic surface: 73.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.