MMsINC Database Search


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MMsINC code: MMs01969877

Type: Neutral
Formula: C₁₈H₁₈N₆

SMILES:

n1cnc2n(ncc2c1-n1nc(cc1C)C)Cc1ccc(cc1)C

InChI:

InChI=1/C18H18N6/c1-12-4-6-15(7-5-12)10-23-17-16(9-21-23)18(20-11-19-17)24-14(3)8-13(2)22-24/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.295 kcal/mol

Physical Properties
Molecular Weight: 318.384 g/mol	logS: -4.56274	SlogP: 3.25196	Reactive groups: 0

Topological Properties
Globularity: 0.10099	Sterimol/B1: 2.22935	Sterimol/B2: 4.63715	Sterimol/B3: 5.57751
Sterimol/B4: 6.58657	Sterimol/L: 16.4065

Surface and Volume Properties
Accessible surface: 589.643	Positive charged surface: 396.843	Negative charged surface: 186.83	Volume: 312.625
Hydrophobic surface: 503.919	Hydrophilic surface: 85.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.