MMsINC Database Search


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MMsINC code: MMs02732172

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

O=C(NN=C1CCC(=NNC(=O)c2ccncc2)CC1)c1ccncc1

InChI:

InChI=1/C18H18N6O2/c25-17(13-5-9-19-10-6-13)23-21-15-1-2-16(4-3-15)22-24-18(26)14-7-11-20-12-8-14/h5-12H,1-4H2,(H,23,25)(H,24,26)/b21-15-,22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.979 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -1.7078	SlogP: 1.9224	Reactive groups: 0

Topological Properties
Globularity: 0.0151156	Sterimol/B1: 2.8912	Sterimol/B2: 3.13157	Sterimol/B3: 4.81237
Sterimol/B4: 6.11552	Sterimol/L: 19.8227

Surface and Volume Properties
Accessible surface: 625.49	Positive charged surface: 411.453	Negative charged surface: 214.037	Volume: 326.875
Hydrophobic surface: 467.664	Hydrophilic surface: 157.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.