MMsINC Database Search


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MMsINC code: MMs02225155

Type: Neutral
Formula: C₁₅H₁₆N₆O₂

SMILES:

O=C1N(C)C(=O)N=C2N(N=C(N=C12)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C15H16N6O2/c1-19(2)10-7-5-9(6-8-10)12-16-11-13(21(4)18-12)17-15(23)20(3)14(11)22/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2772 kcal/mol

Physical Properties
Molecular Weight: 312.333 g/mol	logS: -3.27485	SlogP: 0.7911	Reactive groups: 0

Topological Properties
Globularity: 0.00897928	Sterimol/B1: 2.36251	Sterimol/B2: 2.50974	Sterimol/B3: 2.51365
Sterimol/B4: 7.70626	Sterimol/L: 16.496

Surface and Volume Properties
Accessible surface: 550.939	Positive charged surface: 416	Negative charged surface: 134.94	Volume: 287.5
Hydrophobic surface: 415.367	Hydrophilic surface: 135.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.