MMsINC Database Search


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MMsINC code: MMs00122410

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(Nc1cc2[nH]c(nc2cc1)-c1n(ccc1)C)c1ccccc1

InChI:

InChI=1/C19H16N4O/c1-23-11-5-8-17(23)18-21-15-10-9-14(12-16(15)22-18)20-19(24)13-6-3-2-4-7-13/h2-12H,1H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0275 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.76626	SlogP: 4.1799	Reactive groups: 0

Topological Properties
Globularity: 0.0121819	Sterimol/B1: 2.15221	Sterimol/B2: 2.46853	Sterimol/B3: 2.94602
Sterimol/B4: 7.09055	Sterimol/L: 19.3395

Surface and Volume Properties
Accessible surface: 575.592	Positive charged surface: 331.272	Negative charged surface: 244.32	Volume: 305.75
Hydrophobic surface: 492.287	Hydrophilic surface: 83.305

Pharmacophoric Properties
Hydrogen bond donors: 3	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.