MMsINC Database Search


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MMsINC code: MMs02362358

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O(C(C(=O)Nc1cnc(nc1N)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C15H16N4O3/c1-9-17-8-12(14(16)18-9)19-15(21)13(22-10(2)20)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,19,21)(H2,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.149 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -2.69769	SlogP: 1.70562	Reactive groups: 0

Topological Properties
Globularity: 0.161019	Sterimol/B1: 3.1999	Sterimol/B2: 5.22667	Sterimol/B3: 5.87497
Sterimol/B4: 6.09062	Sterimol/L: 13.8903

Surface and Volume Properties
Accessible surface: 557.648	Positive charged surface: 349.592	Negative charged surface: 208.055	Volume: 280.375
Hydrophobic surface: 399.704	Hydrophilic surface: 157.944

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