MMsINC Database Search


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MMsINC code: MMs00568388

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)C)Cc1ccccc1

InChI:

InChI=1/C16H17N3/c1-11-9-12(2)17-16-15(11)13(3)18-19(16)10-14-7-5-4-6-8-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5262 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.40913	SlogP: 3.67126	Reactive groups: 0

Topological Properties
Globularity: 0.120083	Sterimol/B1: 2.71599	Sterimol/B2: 4.72337	Sterimol/B3: 4.7847
Sterimol/B4: 6.38528	Sterimol/L: 12.8757

Surface and Volume Properties
Accessible surface: 503.444	Positive charged surface: 315.397	Negative charged surface: 181.99	Volume: 263
Hydrophobic surface: 479.694	Hydrophilic surface: 23.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.