MMsINC Database Search


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MMsINC code: MMs00836434

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2cccnc2)c1C

InChI:

InChI=1/C19H14N4O2/c1-12-14(19-23-17-16(25-19)8-4-10-21-17)6-2-7-15(12)22-18(24)13-5-3-9-20-11-13/h2-11H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.696 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -6.02435	SlogP: 3.84552	Reactive groups: 0

Topological Properties
Globularity: 0.0202425	Sterimol/B1: 2.77661	Sterimol/B2: 3.18832	Sterimol/B3: 3.24946
Sterimol/B4: 6.8069	Sterimol/L: 18.5515

Surface and Volume Properties
Accessible surface: 564.286	Positive charged surface: 356.95	Negative charged surface: 207.336	Volume: 307
Hydrophobic surface: 460.272	Hydrophilic surface: 104.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.