MMsINC Database Search


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MMsINC code: MMs00769906

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

[nH]1nc(nc1Nc1nc(cc(n1)C)C)-c1ccccc1C

InChI:

InChI=1/C15H16N6/c1-9-6-4-5-7-12(9)13-18-15(21-20-13)19-14-16-10(2)8-11(3)17-14/h4-8H,1-3H3,(H2,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2445 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -5.4964	SlogP: 2.93056	Reactive groups: 0

Topological Properties
Globularity: 0.0321213	Sterimol/B1: 2.24303	Sterimol/B2: 2.86648	Sterimol/B3: 3.99387
Sterimol/B4: 6.0462	Sterimol/L: 17.1337

Surface and Volume Properties
Accessible surface: 538.085	Positive charged surface: 340.038	Negative charged surface: 198.047	Volume: 274.625
Hydrophobic surface: 428.896	Hydrophilic surface: 109.189

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.