MMsINC Database Search


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MMsINC code: MMs01009175

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C19H16N4O2/c1-23-16(19(25)21-11-12-5-4-8-20-10-12)9-14-17(23)13-6-2-3-7-15(13)22-18(14)24/h2-10H,11H2,1H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1805 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -3.25059	SlogP: 3.2084	Reactive groups: 0

Topological Properties
Globularity: 0.0339256	Sterimol/B1: 3.34139	Sterimol/B2: 3.87759	Sterimol/B3: 4.57489
Sterimol/B4: 5.95094	Sterimol/L: 16.0226

Surface and Volume Properties
Accessible surface: 563.239	Positive charged surface: 348.479	Negative charged surface: 214.76	Volume: 310
Hydrophobic surface: 416.872	Hydrophilic surface: 146.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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.