MMsINC Database Search


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MMsINC code: MMs02352133

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1c(N)c2nc3c4c(c5c(c3nc2nc1N)cccc5)cccc4

InChI:

InChI=1/C18H12N6/c19-16-15-17(24-18(20)23-16)22-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)21-15/h1-8H,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9266 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -6.75	SlogP: 3.0438	Reactive groups: 0

Topological Properties
Globularity: 1.48248e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10009	Sterimol/B3: 3.22138
Sterimol/B4: 8.93263	Sterimol/L: 14.1355

Surface and Volume Properties
Accessible surface: 514.046	Positive charged surface: 294.558	Negative charged surface: 197.346	Volume: 286.875
Hydrophobic surface: 295.589	Hydrophilic surface: 218.457

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.