MMsINC Database Search


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MMsINC code: MMs02241984

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

ON=Nc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C13H13N3O/c17-16-15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5364 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.85162	SlogP: 3.58644	Reactive groups: 0

Topological Properties
Globularity: 0.0351595	Sterimol/B1: 2.95324	Sterimol/B2: 2.96768	Sterimol/B3: 5.04676
Sterimol/B4: 5.48492	Sterimol/L: 12.2475

Surface and Volume Properties
Accessible surface: 430.63	Positive charged surface: 264.874	Negative charged surface: 160.565	Volume: 216.875
Hydrophobic surface: 350.024	Hydrophilic surface: 80.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.