MMsINC Database Search


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MMsINC code: MMs03106541

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

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

InChI:

InChI=1/C17H19N5O3/c1-11-16(23)22(7-8-24-2)15-14(19-11)10-18-17(21-15)20-12-5-4-6-13(9-12)25-3/h4-6,9-10H,7-8H2,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.538 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.72202	SlogP: 2.3142	Reactive groups: 0

Topological Properties
Globularity: 0.0971907	Sterimol/B1: 2.22267	Sterimol/B2: 3.94097	Sterimol/B3: 4.24965
Sterimol/B4: 8.90513	Sterimol/L: 15.3007

Surface and Volume Properties
Accessible surface: 604.288	Positive charged surface: 473.546	Negative charged surface: 130.742	Volume: 320.75
Hydrophobic surface: 508.049	Hydrophilic surface: 96.239

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.