MMsINC Database Search


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MMsINC code: MMs00612469

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NC(C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C16H19N5/c1-10(2)20-15-13-8-19-21(16(13)18-9-17-15)14-6-5-11(3)7-12(14)4/h5-10H,1-4H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6642 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.44936	SlogP: 3.25264	Reactive groups: 0

Topological Properties
Globularity: 0.034096	Sterimol/B1: 3.19849	Sterimol/B2: 3.21563	Sterimol/B3: 3.50925
Sterimol/B4: 5.3894	Sterimol/L: 16.9902

Surface and Volume Properties
Accessible surface: 543.57	Positive charged surface: 377.174	Negative charged surface: 162.042	Volume: 287.625
Hydrophobic surface: 433.616	Hydrophilic surface: 109.954

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.