MMsINC Database Search


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MMsINC code: MMs00609105

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccccc1Nc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H15N3O/c1-18-13-9-5-3-7-11(13)16-15(18)17-12-8-4-6-10-14(12)19-2/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4153 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.97103	SlogP: 3.6847	Reactive groups: 0

Topological Properties
Globularity: 0.0118782	Sterimol/B1: 1.969	Sterimol/B2: 2.54567	Sterimol/B3: 2.93182
Sterimol/B4: 7.80602	Sterimol/L: 14.464

Surface and Volume Properties
Accessible surface: 483.088	Positive charged surface: 334.356	Negative charged surface: 148.732	Volume: 252.75
Hydrophobic surface: 447.275	Hydrophilic surface: 35.813

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.