MMsINC Database Search


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MMsINC code: MMs02110243

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1n(c(N)c(c1)-c1cc(ccc1)C)-c1ccccc1

InChI:

InChI=1/C16H15N3/c1-12-6-5-7-13(10-12)15-11-18-19(16(15)17)14-8-3-2-4-9-14/h2-11H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0391 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.47123	SlogP: 3.42992	Reactive groups: 0

Topological Properties
Globularity: 0.0633172	Sterimol/B1: 2.48123	Sterimol/B2: 3.35301	Sterimol/B3: 4.3727
Sterimol/B4: 4.78995	Sterimol/L: 15.9433

Surface and Volume Properties
Accessible surface: 497.373	Positive charged surface: 284.196	Negative charged surface: 213.177	Volume: 256.875
Hydrophobic surface: 447.457	Hydrophilic surface: 49.916

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.