MMsINC Database Search


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MMsINC code: MMs03091937

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C19H16N4O3/c1-2-23-14-10-6-3-7-11(14)16(24)15(18(23)26)17(25)22-19-20-12-8-4-5-9-13(12)21-19/h3-10,26H,2H2,1H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6926 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -5.35657	SlogP: 2.9938	Reactive groups: 1

Topological Properties
Globularity: 0.0442268	Sterimol/B1: 2.45032	Sterimol/B2: 3.33603	Sterimol/B3: 4.02322
Sterimol/B4: 7.95553	Sterimol/L: 18.0928

Surface and Volume Properties
Accessible surface: 578.774	Positive charged surface: 333.151	Negative charged surface: 245.624	Volume: 318.125
Hydrophobic surface: 395.811	Hydrophilic surface: 182.963

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.