MMsINC Database Search


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MMsINC code: MMs00601105

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C(Nc1cccnc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-21(23-16-9-6-12-22-14-16)18-13-20(15-7-2-1-3-8-15)24-19-11-5-4-10-17(18)19/h1-14H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.401 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -5.08045	SlogP: 4.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0107253	Sterimol/B1: 2.55837	Sterimol/B2: 2.86264	Sterimol/B3: 2.89003
Sterimol/B4: 10.1848	Sterimol/L: 16.5527

Surface and Volume Properties
Accessible surface: 581.244	Positive charged surface: 331.332	Negative charged surface: 238.842	Volume: 313.5
Hydrophobic surface: 515.731	Hydrophilic surface: 65.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.