MMsINC Database Search


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MMsINC code: MMs00446772

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)CCNc1ncncc1

InChI:

InChI=1/C13H15N3O/c1-17-12-4-2-11(3-5-12)6-9-15-13-7-8-14-10-16-13/h2-5,7-8,10H,6,9H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0381 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.27521	SlogP: 2.13977	Reactive groups: 0

Topological Properties
Globularity: 0.0657361	Sterimol/B1: 3.21568	Sterimol/B2: 3.26673	Sterimol/B3: 4.19803
Sterimol/B4: 5.04072	Sterimol/L: 16.525

Surface and Volume Properties
Accessible surface: 479.54	Positive charged surface: 355.419	Negative charged surface: 124.121	Volume: 231.75
Hydrophobic surface: 370.651	Hydrophilic surface: 108.889

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.