MMsINC Database Search


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MMsINC code: MMs02211482

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C\c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H17N5O/c28-20-11-5-4-10-18(20)22-25-19(17-8-2-1-3-9-17)13-21(26-22)27-24-15-16-7-6-12-23-14-16/h1-15,28H,(H,25,26,27)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.631 kcal/mol

Physical Properties
Molecular Weight: 367.412 g/mol	logS: -5.68178	SlogP: 4.3572	Reactive groups: 0

Topological Properties
Globularity: 0.000901563	Sterimol/B1: 2.13684	Sterimol/B2: 2.14976	Sterimol/B3: 3.41469
Sterimol/B4: 10.1546	Sterimol/L: 18.5227

Surface and Volume Properties
Accessible surface: 641.97	Positive charged surface: 377.82	Negative charged surface: 253.079	Volume: 354.75
Hydrophobic surface: 528.911	Hydrophilic surface: 113.059

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.