MMsINC Database Search


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MMsINC code: MMs03247076

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C(Cn1nnc2c1cccc2)c1ccccc1)C

InChI:

InChI=1/C15H15N3O/c1-19-15(12-7-3-2-4-8-12)11-18-14-10-6-5-9-13(14)16-17-18/h2-10,15H,11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4641 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.96121	SlogP: 3.1809	Reactive groups: 0

Topological Properties
Globularity: 0.114059	Sterimol/B1: 1.969	Sterimol/B2: 3.21258	Sterimol/B3: 5.2789
Sterimol/B4: 5.42514	Sterimol/L: 14.8166

Surface and Volume Properties
Accessible surface: 481.563	Positive charged surface: 289.316	Negative charged surface: 192.246	Volume: 253.75
Hydrophobic surface: 422.866	Hydrophilic surface: 58.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.