MMsINC Database Search


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MMsINC code: MMs00882281

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n12ncnc1NC(CC2c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C17H17N5/c1-12-4-6-13(7-5-12)16-9-15(14-3-2-8-18-10-14)21-17-19-11-20-22(16)17/h2-8,10-11,15-16H,9H2,1H3,(H,19,20,21)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3007 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -3.37778	SlogP: 3.31882	Reactive groups: 0

Topological Properties
Globularity: 0.147911	Sterimol/B1: 3.3587	Sterimol/B2: 3.75395	Sterimol/B3: 3.97366
Sterimol/B4: 6.50275	Sterimol/L: 14.2728

Surface and Volume Properties
Accessible surface: 517.22	Positive charged surface: 345.279	Negative charged surface: 171.94	Volume: 283.625
Hydrophobic surface: 403.348	Hydrophilic surface: 113.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.