MMsINC Database Search


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MMsINC code: MMs03106385

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O(C)c1cc(Nc2nc3N(CCOC)C(=O)C=Nc3cn2)ccc1

InChI:

InChI=1/C16H17N5O3/c1-23-7-6-21-14(22)10-17-13-9-18-16(20-15(13)21)19-11-4-3-5-12(8-11)24-2/h3-5,8-10H,6-7H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.913 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.41586	SlogP: 1.9241	Reactive groups: 0

Topological Properties
Globularity: 0.0471064	Sterimol/B1: 2.24854	Sterimol/B2: 2.37428	Sterimol/B3: 4.66112
Sterimol/B4: 7.95084	Sterimol/L: 16.4706

Surface and Volume Properties
Accessible surface: 579.089	Positive charged surface: 457.735	Negative charged surface: 121.354	Volume: 299.75
Hydrophobic surface: 452.185	Hydrophilic surface: 126.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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.