MMsINC Database Search


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MMsINC code: MMs00075452

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C16H19N5/c1-16(2,3)20-14-13-9-19-21(15(13)18-11-17-14)10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7548 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.08622	SlogP: 3.3514	Reactive groups: 0

Topological Properties
Globularity: 0.102548	Sterimol/B1: 2.54667	Sterimol/B2: 3.08154	Sterimol/B3: 5.17899
Sterimol/B4: 5.57986	Sterimol/L: 15.0855

Surface and Volume Properties
Accessible surface: 531.719	Positive charged surface: 368.357	Negative charged surface: 157.551	Volume: 286.75
Hydrophobic surface: 408.354	Hydrophilic surface: 123.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.