MMsINC Database Search


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MMsINC code: MMs03187812

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(c1c2ncn(c2ccc1N)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15N3O/c21-16-11-12-17-19(18(16)20(24)14-7-3-1-4-8-14)22-13-23(17)15-9-5-2-6-10-15/h1-13H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.354 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.31614	SlogP: 3.8387	Reactive groups: 0

Topological Properties
Globularity: 0.106084	Sterimol/B1: 2.42964	Sterimol/B2: 3.01474	Sterimol/B3: 5.53947
Sterimol/B4: 6.89614	Sterimol/L: 16.4645

Surface and Volume Properties
Accessible surface: 551.077	Positive charged surface: 309.095	Negative charged surface: 241.982	Volume: 305.75
Hydrophobic surface: 455.696	Hydrophilic surface: 95.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.