MMsINC Database Search


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MMsINC code: MMs00168920

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O(C(=O)c1cc(cc(NC(Nc2nc(cc(n2)C)C)=N)c1)C(OC)=O)C

InChI:

InChI=1/C17H19N5O4/c1-9-5-10(2)20-17(19-9)22-16(18)21-13-7-11(14(23)25-3)6-12(8-13)15(24)26-4/h5-8H,1-4H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8781 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -4.34765	SlogP: 2.12541	Reactive groups: 0

Topological Properties
Globularity: 0.0423233	Sterimol/B1: 2.54002	Sterimol/B2: 4.27253	Sterimol/B3: 4.83802
Sterimol/B4: 7.12295	Sterimol/L: 18.7944

Surface and Volume Properties
Accessible surface: 653.113	Positive charged surface: 474.768	Negative charged surface: 178.345	Volume: 330.875
Hydrophobic surface: 472.56	Hydrophilic surface: 180.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.