MMsINC Database Search


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MMsINC code: MMs03077121

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

n1c(N)c2cc(N(Cc3ccccc3)C)cnc2nc1N

InChI:

InChI=1/C15H16N6/c1-21(9-10-5-3-2-4-6-10)11-7-12-13(16)19-15(17)20-14(12)18-8-11/h2-8H,9H2,1H3,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6335 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -4.16341	SlogP: 2.092	Reactive groups: 0

Topological Properties
Globularity: 0.0889825	Sterimol/B1: 2.21635	Sterimol/B2: 3.47556	Sterimol/B3: 3.86359
Sterimol/B4: 7.28987	Sterimol/L: 15.0211

Surface and Volume Properties
Accessible surface: 506.857	Positive charged surface: 344.056	Negative charged surface: 157.49	Volume: 269
Hydrophobic surface: 288.277	Hydrophilic surface: 218.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.