MMsINC Database Search


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MMsINC code: MMs03411552

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C1N(c2nc(C)c(cc2N(c2ncc(N)cc12)CC)C)C

InChI:

InChI=1/C16H19N5O/c1-5-21-13-6-9(2)10(3)19-15(13)20(4)16(22)12-7-11(17)8-18-14(12)21/h6-8H,5,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.084 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -1.98284	SlogP: 2.42364	Reactive groups: 0

Topological Properties
Globularity: 0.307743	Sterimol/B1: 2.46333	Sterimol/B2: 3.7348	Sterimol/B3: 5.76444
Sterimol/B4: 7.39861	Sterimol/L: 13.6259

Surface and Volume Properties
Accessible surface: 527.3	Positive charged surface: 385.518	Negative charged surface: 141.782	Volume: 289.375
Hydrophobic surface: 393.19	Hydrophilic surface: 134.11

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.