MMsINC Database Search


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MMsINC code: MMs02414157

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N/N1CCCCCC1

InChI:

InChI=1/C15H19N3/c1-2-6-10-18(9-5-1)17-12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11-12,16H,1-2,5-6,9-10H2/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.137 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.50445	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.104999	Sterimol/B1: 3.6551	Sterimol/B2: 3.8589	Sterimol/B3: 4.08845
Sterimol/B4: 4.76182	Sterimol/L: 14.0663

Surface and Volume Properties
Accessible surface: 466.465	Positive charged surface: 321.734	Negative charged surface: 139.246	Volume: 252.75
Hydrophobic surface: 401.867	Hydrophilic surface: 64.598

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.