MMsINC Database Search


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MMsINC code: MMs02327032

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C1N(C=Nc2n(cnc12)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H16N4O/c24-19-17-18(21-14-23(19)12-16-9-5-2-6-10-16)22(13-20-17)11-15-7-3-1-4-8-15/h1-10,13-14H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2578 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.47995	SlogP: 3.78	Reactive groups: 0

Topological Properties
Globularity: 0.0730778	Sterimol/B1: 3.22049	Sterimol/B2: 3.23305	Sterimol/B3: 4.52434
Sterimol/B4: 6.12244	Sterimol/L: 16.6942

Surface and Volume Properties
Accessible surface: 562.848	Positive charged surface: 342.456	Negative charged surface: 220.392	Volume: 308.625
Hydrophobic surface: 470.974	Hydrophilic surface: 91.874

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.