MMsINC Database Search


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MMsINC code: MMs03320112

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

N=1C(CN(NC=1c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H17N3/c1-19-12-15(13-8-4-2-5-9-13)17-16(18-19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7894 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.31539	SlogP: 2.72	Reactive groups: 0

Topological Properties
Globularity: 0.0786361	Sterimol/B1: 2.10801	Sterimol/B2: 3.39367	Sterimol/B3: 3.67428
Sterimol/B4: 8.86783	Sterimol/L: 14.152

Surface and Volume Properties
Accessible surface: 494.16	Positive charged surface: 319.596	Negative charged surface: 174.564	Volume: 262.375
Hydrophobic surface: 469.167	Hydrophilic surface: 24.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.