MMsINC Database Search


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MMsINC code: MMs02801637

Type: Neutral
Formula: C₁₅H₁₅N₇O₃

SMILES:

O(C)c1cc(NC(=O)C=2N=Nc3n(cnc3C(=O)NC)C=2N)ccc1

InChI:

InChI=1/C15H15N7O3/c1-17-14(23)11-13-21-20-10(12(16)22(13)7-18-11)15(24)19-8-4-3-5-9(6-8)25-2/h3-7H,16H2,1-2H3,(H,17,23)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.697 kcal/mol

Physical Properties
Molecular Weight: 341.331 g/mol	logS: -3.14225	SlogP: 1.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0126746	Sterimol/B1: 2.48598	Sterimol/B2: 3.17339	Sterimol/B3: 3.21343
Sterimol/B4: 5.9698	Sterimol/L: 19.7278

Surface and Volume Properties
Accessible surface: 574.289	Positive charged surface: 404.972	Negative charged surface: 169.317	Volume: 298.875
Hydrophobic surface: 417.334	Hydrophilic surface: 156.955

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.