MMsINC Database Search


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MMsINC code: MMs02626881

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

n1c(N)c2c(nc1N)ncc(CNc1ccccc1)c2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5561 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -4.50638	SlogP: 2.37612	Reactive groups: 0

Topological Properties
Globularity: 0.0687029	Sterimol/B1: 2.54083	Sterimol/B2: 2.84886	Sterimol/B3: 4.62815
Sterimol/B4: 6.09188	Sterimol/L: 16.8883

Surface and Volume Properties
Accessible surface: 510.248	Positive charged surface: 338.828	Negative charged surface: 165.168	Volume: 266.5
Hydrophobic surface: 299.248	Hydrophilic surface: 211

Pharmacophoric Properties
Hydrogen bond donors: 3	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.