MMsINC Database Search


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MMsINC code: MMs02803227

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1cc(NCc2c3c(n(c2)C)cccc3)ccc1

InChI:

InChI=1/C15H15N3/c1-18-11-12(14-6-2-3-7-15(14)18)9-17-13-5-4-8-16-10-13/h2-8,10-11,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1034 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -1.87501	SlogP: 3.811	Reactive groups: 0

Topological Properties
Globularity: 0.0730788	Sterimol/B1: 2.42575	Sterimol/B2: 3.30477	Sterimol/B3: 3.83223
Sterimol/B4: 7.60725	Sterimol/L: 14.5695

Surface and Volume Properties
Accessible surface: 484.272	Positive charged surface: 331.33	Negative charged surface: 148.479	Volume: 243.875
Hydrophobic surface: 434.809	Hydrophilic surface: 49.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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.