MMsINC Database Search


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MMsINC code: MMs02521479

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NC(CC)CO)cc1

InChI:

InChI=1/C16H19N5O2/c1-3-11(9-22)20-15-14-8-19-21(16(14)18-10-17-15)12-4-6-13(23-2)7-5-12/h4-8,10-11,22H,3,9H2,1-2H3,(H,17,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0511 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.53737	SlogP: 2.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0449033	Sterimol/B1: 2.47086	Sterimol/B2: 2.8499	Sterimol/B3: 5.07027
Sterimol/B4: 6.04617	Sterimol/L: 17.8492

Surface and Volume Properties
Accessible surface: 559.381	Positive charged surface: 426.553	Negative charged surface: 128.34	Volume: 299.75
Hydrophobic surface: 428.608	Hydrophilic surface: 130.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.