MMsINC Database Search


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MMsINC code: MMs02819102

Type: Neutral
Formula: C₁₇H₁₈N₆

SMILES:

n1c(NC(c2ccccc2)c2ccccc2)c(N)c(nc1N)N

InChI:

InChI=1/C17H18N6/c18-13-15(19)22-17(20)23-16(13)21-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,18H2,(H5,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1659 kcal/mol

Physical Properties
Molecular Weight: 306.373 g/mol	logS: -4.0069	SlogP: 2.5202	Reactive groups: 0

Topological Properties
Globularity: 0.263105	Sterimol/B1: 2.49122	Sterimol/B2: 3.19239	Sterimol/B3: 5.9587
Sterimol/B4: 8.01205	Sterimol/L: 14.0055

Surface and Volume Properties
Accessible surface: 559.186	Positive charged surface: 355.936	Negative charged surface: 203.25	Volume: 297.75
Hydrophobic surface: 341.279	Hydrophilic surface: 217.907

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.