MMsINC Database Search


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MMsINC code: MMs03411515

Type: Neutral
Formula: C₁₅H₁₆N₆O₂

SMILES:

O=C1N(c2cccnc2N(c2ncc(NC(=O)N)cc12)CC)C

InChI:

InChI=1/C15H16N6O2/c1-3-21-12-10(7-9(8-18-12)19-15(16)23)14(22)20(2)11-5-4-6-17-13(11)21/h4-8H,3H2,1-2H3,(H3,16,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6745 kcal/mol

Physical Properties
Molecular Weight: 312.333 g/mol	logS: -1.9374	SlogP: 1.7152	Reactive groups: 0

Topological Properties
Globularity: 0.20926	Sterimol/B1: 2.46704	Sterimol/B2: 2.62156	Sterimol/B3: 6.57952
Sterimol/B4: 7.02922	Sterimol/L: 13.7294

Surface and Volume Properties
Accessible surface: 520.766	Positive charged surface: 385.083	Negative charged surface: 135.684	Volume: 285.25
Hydrophobic surface: 317.937	Hydrophilic surface: 202.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.