MMsINC Database Search


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MMsINC code: MMs01037028

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3C)C(=O)C=2C=C1C#N)c1ccccc1C

InChI:

InChI=1/C20H14N4O2/c1-12-6-3-4-8-16(12)24-18-15(10-14(11-21)19(24)25)20(26)23-9-5-7-13(2)17(23)22-18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7506 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -4.96167	SlogP: 2.7175	Reactive groups: 0

Topological Properties
Globularity: 0.153992	Sterimol/B1: 2.24739	Sterimol/B2: 5.01282	Sterimol/B3: 6.21223
Sterimol/B4: 7.78284	Sterimol/L: 12.8831

Surface and Volume Properties
Accessible surface: 546.214	Positive charged surface: 285.754	Negative charged surface: 260.46	Volume: 316.375
Hydrophobic surface: 397.311	Hydrophilic surface: 148.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.