MMsINC Database Search


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MMsINC code: MMs02082212

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(nnc2c1Nc1ccccc1-c1ccccc1)CC

InChI:

InChI=1/C18H16N6/c1-2-24-18-16(22-23-24)17(19-12-20-18)21-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1735 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.4032	SlogP: 3.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0454103	Sterimol/B1: 2.34033	Sterimol/B2: 4.12652	Sterimol/B3: 5.40995
Sterimol/B4: 6.49978	Sterimol/L: 15.4514

Surface and Volume Properties
Accessible surface: 565.363	Positive charged surface: 342.525	Negative charged surface: 219.106	Volume: 304.875
Hydrophobic surface: 437.998	Hydrophilic surface: 127.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.