MMsINC Database Search


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MMsINC code: MMs01058200

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C1N(C=C(NC(=O)Nc2cccnc2)c2c1cccc2)C

InChI:

InChI=1/C16H14N4O2/c1-20-10-14(12-6-2-3-7-13(12)15(20)21)19-16(22)18-11-5-4-8-17-9-11/h2-10H,1H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1104 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -2.46505	SlogP: 2.2873	Reactive groups: 0

Topological Properties
Globularity: 0.089992	Sterimol/B1: 2.36044	Sterimol/B2: 3.60995	Sterimol/B3: 4.16485
Sterimol/B4: 8.30513	Sterimol/L: 14.863

Surface and Volume Properties
Accessible surface: 520.037	Positive charged surface: 360.523	Negative charged surface: 159.514	Volume: 274.375
Hydrophobic surface: 415.12	Hydrophilic surface: 104.917

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.