MMsINC Database Search


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MMsINC code: MMs03077087

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1c(N)c2nc(ccc2nc1N)CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N6/c19-17-16-15(23-18(20)24-17)9-8-12(22-16)10-21-14-7-3-5-11-4-1-2-6-13(11)14/h1-9,21H,10H2,(H4,19,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7298 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -4.795	SlogP: 3.2209	Reactive groups: 0

Topological Properties
Globularity: 0.0902725	Sterimol/B1: 2.66185	Sterimol/B2: 3.97203	Sterimol/B3: 5.09068
Sterimol/B4: 7.04619	Sterimol/L: 17.1112

Surface and Volume Properties
Accessible surface: 576.595	Positive charged surface: 359.382	Negative charged surface: 206.143	Volume: 299.375
Hydrophobic surface: 361.983	Hydrophilic surface: 214.612

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.