MMsINC Database Search


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MMsINC code: MMs00061148

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(Nc1ccc(cc1C)C)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C17H17N5O/c1-12-8-9-15(13(2)10-12)18-16(23)11-22-20-17(19-21-22)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6696 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.54595	SlogP: 2.86204	Reactive groups: 0

Topological Properties
Globularity: 0.0414398	Sterimol/B1: 2.41149	Sterimol/B2: 3.28291	Sterimol/B3: 4.221
Sterimol/B4: 7.0839	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 591.353	Positive charged surface: 333.535	Negative charged surface: 257.817	Volume: 297.75
Hydrophobic surface: 494.803	Hydrophilic surface: 96.55

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.