MMsINC Database Search


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MMsINC code: MMs01276536

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C18H16N6O/c25-18(13-5-7-15(8-6-13)24-12-21-22-23-24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11-12,20H,9-10H2,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.384 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -3.31873	SlogP: 2.11607	Reactive groups: 0

Topological Properties
Globularity: 0.0505473	Sterimol/B1: 2.52702	Sterimol/B2: 3.11946	Sterimol/B3: 4.85477
Sterimol/B4: 6.79451	Sterimol/L: 19.7602

Surface and Volume Properties
Accessible surface: 591.52	Positive charged surface: 301.756	Negative charged surface: 250.891	Volume: 312.125
Hydrophobic surface: 452.603	Hydrophilic surface: 138.917

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.