MMsINC Database Search


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MMsINC code: MMs00589731

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O(C)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C13H15N3O/c1-10-8-12(17-2)16-13(15-10)14-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.84 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -3.12887	SlogP: 2.67212	Reactive groups: 0

Topological Properties
Globularity: 0.076007	Sterimol/B1: 2.28038	Sterimol/B2: 3.61751	Sterimol/B3: 3.6181
Sterimol/B4: 8.39497	Sterimol/L: 14.1883

Surface and Volume Properties
Accessible surface: 483.437	Positive charged surface: 331.322	Negative charged surface: 152.114	Volume: 232.25
Hydrophobic surface: 414.436	Hydrophilic surface: 69.001

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.