MMsINC Database Search


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MMsINC code: MMs02137858

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

[nH]1ncc(c1-c1ccccc1)-c1nnnn1-c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1002 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.55935	SlogP: 3.28177	Reactive groups: 0

Topological Properties
Globularity: 0.117122	Sterimol/B1: 2.32627	Sterimol/B2: 4.66538	Sterimol/B3: 4.85203
Sterimol/B4: 5.48339	Sterimol/L: 16.4126

Surface and Volume Properties
Accessible surface: 552.146	Positive charged surface: 292.369	Negative charged surface: 228.513	Volume: 304.75
Hydrophobic surface: 431.75	Hydrophilic surface: 120.396

Pharmacophoric Properties
Hydrogen bond donors: 2	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.