MMsINC Database Search


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MMsINC code: MMs02667516

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O(C)c1cc2c3nc(nc4N(CCn(c2cc1)c34)C)N(C)C

InChI:

InChI=1/C16H19N5O/c1-19(2)16-17-13-11-9-10(22-4)5-6-12(11)21-8-7-20(3)15(18-16)14(13)21/h5-6,9H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9027 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -3.25417	SlogP: 2.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0219862	Sterimol/B1: 2.66739	Sterimol/B2: 2.98651	Sterimol/B3: 3.12746
Sterimol/B4: 8.35097	Sterimol/L: 14.8831

Surface and Volume Properties
Accessible surface: 532.094	Positive charged surface: 450.854	Negative charged surface: 75.5027	Volume: 287.5
Hydrophobic surface: 478.003	Hydrophilic surface: 54.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.