MMsINC Database Search


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MMsINC code: MMs02817159

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O1CCN(N=Nc2ccccc2-c2nc(N)c3c(n2)cccc3)CC1

InChI:

InChI=1/C18H18N6O/c19-17-13-5-1-3-7-15(13)20-18(21-17)14-6-2-4-8-16(14)22-23-24-9-11-25-12-10-24/h1-8H,9-12H2,(H2,19,20,21)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7999 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -4.98551	SlogP: 3.2099	Reactive groups: 0

Topological Properties
Globularity: 0.0229461	Sterimol/B1: 2.65271	Sterimol/B2: 2.99703	Sterimol/B3: 3.08324
Sterimol/B4: 9.42082	Sterimol/L: 16.0427

Surface and Volume Properties
Accessible surface: 566.513	Positive charged surface: 368.134	Negative charged surface: 187.308	Volume: 317
Hydrophobic surface: 487.399	Hydrophilic surface: 79.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.