MMsINC Database Search


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MMsINC code: MMs01177073

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(CC(=O)N(Cc1cccnc1)Cc1nccn1C)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c1-22-11-10-21-18(22)14-23(13-16-6-5-9-20-12-16)19(24)15-25-17-7-3-2-4-8-17/h2-12H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8419 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.10955	SlogP: 3.3149	Reactive groups: 0

Topological Properties
Globularity: 0.0917674	Sterimol/B1: 3.22852	Sterimol/B2: 3.89915	Sterimol/B3: 4.28639
Sterimol/B4: 8.44018	Sterimol/L: 15.1059

Surface and Volume Properties
Accessible surface: 591.516	Positive charged surface: 402.916	Negative charged surface: 188.6	Volume: 331.75
Hydrophobic surface: 497.712	Hydrophilic surface: 93.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.