MMsINC Database Search


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MMsINC code: MMs00097419

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

o1c2c(nc1CCc1ccc(N)cc1)cc(N)cc2

InChI:

InChI=1/C15H15N3O/c16-11-4-1-10(2-5-11)3-8-15-18-13-9-12(17)6-7-14(13)19-15/h1-2,4-7,9H,3,8,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9299 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.15287	SlogP: 2.77734	Reactive groups: 0

Topological Properties
Globularity: 0.0133946	Sterimol/B1: 2.39259	Sterimol/B2: 2.49154	Sterimol/B3: 3.0896
Sterimol/B4: 5.45855	Sterimol/L: 17.5316

Surface and Volume Properties
Accessible surface: 502.161	Positive charged surface: 331.168	Negative charged surface: 170.993	Volume: 247.625
Hydrophobic surface: 338.09	Hydrophilic surface: 164.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.