MMsINC Database Search


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MMsINC code: MMs00825875

Type: Neutral
Formula: C₁₆H₁₉N₅O₃

SMILES:

O(CC)c1cc2c(nc(nc2C)N\C(=N/C(=O)C)\NC(=O)C)cc1

InChI:

InChI=1/C16H19N5O3/c1-5-24-12-6-7-14-13(8-12)9(2)17-15(20-14)21-16(18-10(3)22)19-11(4)23/h6-8H,5H2,1-4H3,(H2,17,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9554 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -4.35456	SlogP: 1.78742	Reactive groups: 0

Topological Properties
Globularity: 0.0114913	Sterimol/B1: 2.68211	Sterimol/B2: 2.77083	Sterimol/B3: 5.23686
Sterimol/B4: 6.73438	Sterimol/L: 17.9811

Surface and Volume Properties
Accessible surface: 588.315	Positive charged surface: 380.164	Negative charged surface: 202.622	Volume: 308.5
Hydrophobic surface: 425.95	Hydrophilic surface: 162.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.