MMsINC Database Search


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MMsINC code: MMs03285383

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

[nH]1ncc2CCc3c(n(c4c3cc(cc4)C)C)-c12

InChI:

InChI=1/C15H15N3/c1-9-3-6-13-12(7-9)11-5-4-10-8-16-17-14(10)15(11)18(13)2/h3,6-8H,4-5H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6853 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.06163	SlogP: 3.33456	Reactive groups: 0

Topological Properties
Globularity: 0.0258359	Sterimol/B1: 2.86754	Sterimol/B2: 2.92119	Sterimol/B3: 3.3012
Sterimol/B4: 6.14862	Sterimol/L: 13.7158

Surface and Volume Properties
Accessible surface: 453.566	Positive charged surface: 315.535	Negative charged surface: 132.403	Volume: 239.875
Hydrophobic surface: 404.47	Hydrophilic surface: 49.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.