MMsINC Database Search


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MMsINC code: MMs02803232

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

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

InChI:

InChI=1/C16H17N3/c1-2-19-12-13(15-7-3-4-8-16(15)19)10-18-14-6-5-9-17-11-14/h3-9,11-12,18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9526 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -2.20222	SlogP: 4.2011	Reactive groups: 0

Topological Properties
Globularity: 0.068619	Sterimol/B1: 2.07102	Sterimol/B2: 2.99179	Sterimol/B3: 4.0185
Sterimol/B4: 7.66858	Sterimol/L: 15.374

Surface and Volume Properties
Accessible surface: 501.173	Positive charged surface: 340.444	Negative charged surface: 157.543	Volume: 262.625
Hydrophobic surface: 433.042	Hydrophilic surface: 68.131

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.