MMsINC Database Search


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MMsINC code: MMs01743275

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O(Cc1ccccc1)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C20H15N3O/c1-2-6-15(7-3-1)14-24-20-17-8-4-5-9-18(17)22-19(23-20)16-10-12-21-13-11-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8783 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.69148	SlogP: 4.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0504675	Sterimol/B1: 3.61743	Sterimol/B2: 3.6175	Sterimol/B3: 5.49557
Sterimol/B4: 7.72179	Sterimol/L: 16.3649

Surface and Volume Properties
Accessible surface: 583.327	Positive charged surface: 352.427	Negative charged surface: 220.101	Volume: 309.5
Hydrophobic surface: 527.865	Hydrophilic surface: 55.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.