MMsINC Database Search


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MMsINC code: MMs00070700

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccc(cc1)C1NC(=NC(=N1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3O/c25-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)22-20(24-21)16-9-5-2-6-10-16/h1-14,21,25H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0568 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.31128	SlogP: 3.9831	Reactive groups: 0

Topological Properties
Globularity: 0.153166	Sterimol/B1: 2.34108	Sterimol/B2: 3.65556	Sterimol/B3: 4.79851
Sterimol/B4: 10.0368	Sterimol/L: 14.5642

Surface and Volume Properties
Accessible surface: 578.793	Positive charged surface: 321.033	Negative charged surface: 257.76	Volume: 322.125
Hydrophobic surface: 491.005	Hydrophilic surface: 87.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.