MMsINC Database Search


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MMsINC code: MMs03233164

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O(CC)c1cc2n3CCNc3nc2cc1

InChI:

InChI=1/C11H13N3O/c1-2-15-8-3-4-9-10(7-8)14-6-5-12-11(14)13-9/h3-4,7H,2,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1734 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.62322	SlogP: 2.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0187137	Sterimol/B1: 2.37993	Sterimol/B2: 2.38128	Sterimol/B3: 2.46309
Sterimol/B4: 5.69626	Sterimol/L: 14.0738

Surface and Volume Properties
Accessible surface: 424.23	Positive charged surface: 314.981	Negative charged surface: 109.249	Volume: 199.75
Hydrophobic surface: 301.759	Hydrophilic surface: 122.471

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.