MMsINC Database Search


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MMsINC code: MMs02696737

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1c2c(n(C)c1Nc1cccc(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4938 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.55504	SlogP: 4.29294	Reactive groups: 0

Topological Properties
Globularity: 0.0137221	Sterimol/B1: 2.19417	Sterimol/B2: 2.90277	Sterimol/B3: 4.7652
Sterimol/B4: 4.76602	Sterimol/L: 15.2116

Surface and Volume Properties
Accessible surface: 487.654	Positive charged surface: 309.247	Negative charged surface: 178.408	Volume: 261
Hydrophobic surface: 461.339	Hydrophilic surface: 26.315

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.