MMsINC Database Search


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MMsINC code: MMs02669386

Type: Neutral
Formula: C₁₇H₁₇N₅O₃

SMILES:

O(c1cc(ccc1)C)c1ncnc(-n2ncc(C(OCC)=O)c2N)c1

InChI:

InChI=1/C17H17N5O3/c1-3-24-17(23)13-9-21-22(16(13)18)14-8-15(20-10-19-14)25-12-6-4-5-11(2)7-12/h4-10H,3,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.564 kcal/mol

Physical Properties
Molecular Weight: 339.355 g/mol	logS: -4.06188	SlogP: 2.52192	Reactive groups: 0

Topological Properties
Globularity: 0.0255719	Sterimol/B1: 2.66432	Sterimol/B2: 3.33129	Sterimol/B3: 3.56218
Sterimol/B4: 5.07034	Sterimol/L: 20.5874

Surface and Volume Properties
Accessible surface: 616.599	Positive charged surface: 415.902	Negative charged surface: 200.697	Volume: 315.375
Hydrophobic surface: 451.372	Hydrophilic surface: 165.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.