MMsINC Database Search


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MMsINC code: MMs00842753

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C19H20N4O/c24-19(21-12-14-4-3-9-20-11-14)15-7-8-18-17(10-15)22-13-23(18)16-5-1-2-6-16/h3-4,7-11,13,16H,1-2,5-6,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9778 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.3104	SlogP: 3.8383	Reactive groups: 0

Topological Properties
Globularity: 0.0414175	Sterimol/B1: 2.63289	Sterimol/B2: 2.72135	Sterimol/B3: 4.58474
Sterimol/B4: 6.45317	Sterimol/L: 17.885

Surface and Volume Properties
Accessible surface: 588.843	Positive charged surface: 398.062	Negative charged surface: 190.782	Volume: 316
Hydrophobic surface: 497.996	Hydrophilic surface: 90.847

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.