MMsINC Database Search


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MMsINC code: MMs00574025

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)CN1N=C(CC1(C)C)C

InChI:

InChI=1/C15H19N3/c1-11-8-15(2,3)18(17-11)10-12-9-16-14-7-5-4-6-13(12)14/h4-7,9,16H,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3266 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.53987	SlogP: 3.7945	Reactive groups: 0

Topological Properties
Globularity: 0.14241	Sterimol/B1: 2.12535	Sterimol/B2: 2.91991	Sterimol/B3: 4.33574
Sterimol/B4: 7.74373	Sterimol/L: 12.2569

Surface and Volume Properties
Accessible surface: 476.023	Positive charged surface: 312.097	Negative charged surface: 159.796	Volume: 255.125
Hydrophobic surface: 383.511	Hydrophilic surface: 92.512

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.