MMsINC Database Search


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MMsINC code: MMs02699069

Type: Neutral
Formula: C₁₅H₁₆N₆O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNn1nnnc1N

InChI:

InChI=1/C15H16N6O/c16-15-18-19-20-21(15)17-10-12-6-8-14(9-7-12)22-11-13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5467 kcal/mol

Physical Properties
Molecular Weight: 296.334 g/mol	logS: -2.83556	SlogP: 2.1108	Reactive groups: 0

Topological Properties
Globularity: 0.0373832	Sterimol/B1: 3.66947	Sterimol/B2: 3.71503	Sterimol/B3: 3.72057
Sterimol/B4: 3.94837	Sterimol/L: 18.905

Surface and Volume Properties
Accessible surface: 566.5	Positive charged surface: 310.21	Negative charged surface: 222.909	Volume: 280.75
Hydrophobic surface: 409.764	Hydrophilic surface: 156.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.