MMsINC Database Search


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MMsINC code: MMs00256875

Type: Neutral
Formula: C₁₃H₁₇N₃O

SMILES:

O(CCCNc1ncnc2c1cc(cc2)C)C

InChI:

InChI=1/C13H17N3O/c1-10-4-5-12-11(8-10)13(16-9-15-12)14-6-3-7-17-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8696 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -3.06047	SlogP: 2.38662	Reactive groups: 0

Topological Properties
Globularity: 0.0156623	Sterimol/B1: 2.04044	Sterimol/B2: 2.37718	Sterimol/B3: 2.51216
Sterimol/B4: 8.39359	Sterimol/L: 15.7371

Surface and Volume Properties
Accessible surface: 494.606	Positive charged surface: 374.894	Negative charged surface: 114.402	Volume: 235.875
Hydrophobic surface: 401.9	Hydrophilic surface: 92.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.