MMsINC Database Search


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MMsINC code: MMs00253821

Type: Neutral
Formula: C₁₆H₁₇N₇O₃

SMILES:

O(CC)c1ccc(NC(=O)C=2N=Nc3n(cnc3C(=O)NC)C=2N)cc1

InChI:

InChI=1/C16H17N7O3/c1-3-26-10-6-4-9(5-7-10)20-16(25)11-13(17)23-8-19-12(15(24)18-2)14(23)22-21-11/h4-8H,3,17H2,1-2H3,(H,18,24)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.369 kcal/mol

Physical Properties
Molecular Weight: 355.358 g/mol	logS: -3.46946	SlogP: 1.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0135384	Sterimol/B1: 2.61734	Sterimol/B2: 3.37882	Sterimol/B3: 4.3514
Sterimol/B4: 4.58386	Sterimol/L: 21.6992

Surface and Volume Properties
Accessible surface: 624.77	Positive charged surface: 426.723	Negative charged surface: 198.047	Volume: 317.125
Hydrophobic surface: 444.641	Hydrophilic surface: 180.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.