MMsINC Database Search


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MMsINC code: MMs00377152

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

Oc1ccccc1-c1nc(nc(c1)-c1ccccc1)N\N=C\c1cccnc1

InChI:

InChI=1/C22H17N5O/c28-21-11-5-4-10-18(21)20-13-19(17-8-2-1-3-9-17)25-22(26-20)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)=104.932 kcal/mol

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

Topological Properties
Globularity: 0.00088515	Sterimol/B1: 2.097	Sterimol/B2: 2.18563	Sterimol/B3: 2.55131
Sterimol/B4: 11.1914	Sterimol/L: 18.4024

Surface and Volume Properties
Accessible surface: 650.175	Positive charged surface: 382.381	Negative charged surface: 256.723	Volume: 354
Hydrophobic surface: 518.887	Hydrophilic surface: 131.288

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.