MMsINC Database Search


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MMsINC code: MMs00122970

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O1CCN(CC1)c1ncnc2n(ncc12)Cc1ccc(cc1)C

InChI:

InChI=1/C17H19N5O/c1-13-2-4-14(5-3-13)11-22-17-15(10-20-22)16(18-12-19-17)21-6-8-23-9-7-21/h2-5,10,12H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.25 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.00094	SlogP: 2.28602	Reactive groups: 0

Topological Properties
Globularity: 0.117877	Sterimol/B1: 2.51584	Sterimol/B2: 3.30829	Sterimol/B3: 6.11114
Sterimol/B4: 6.24878	Sterimol/L: 16.3781

Surface and Volume Properties
Accessible surface: 557.333	Positive charged surface: 423.962	Negative charged surface: 128.988	Volume: 300.875
Hydrophobic surface: 460.864	Hydrophilic surface: 96.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.