MMsINC Database Search


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MMsINC code: MMs00353812

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C(/CC)\c1ccccc1)cccc2

InChI:

InChI=1/C18H16N6/c1-2-14(12-8-4-3-5-9-12)21-23-18-20-17-16(22-24-18)13-10-6-7-11-15(13)19-17/h3-11H,2H2,1H3,(H2,19,20,23,24)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.351 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.88214	SlogP: 3.7323	Reactive groups: 0

Topological Properties
Globularity: 0.0240756	Sterimol/B1: 2.2542	Sterimol/B2: 2.34569	Sterimol/B3: 3.84792
Sterimol/B4: 8.1401	Sterimol/L: 17.3485

Surface and Volume Properties
Accessible surface: 583.367	Positive charged surface: 330.602	Negative charged surface: 246.939	Volume: 304.25
Hydrophobic surface: 447.066	Hydrophilic surface: 136.301

Pharmacophoric Properties
Hydrogen bond donors: 3	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.