MMsINC Database Search


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MMsINC code: MMs00842349

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H16N4O/c26-21(24-13-15-5-3-9-22-12-15)18-11-20(16-6-4-10-23-14-16)25-19-8-2-1-7-17(18)19/h1-12,14H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.721 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -3.76635	SlogP: 3.8882	Reactive groups: 0

Topological Properties
Globularity: 0.0367945	Sterimol/B1: 2.56443	Sterimol/B2: 3.47907	Sterimol/B3: 3.73565
Sterimol/B4: 11.5987	Sterimol/L: 15.1329

Surface and Volume Properties
Accessible surface: 600.639	Positive charged surface: 379.962	Negative charged surface: 209.606	Volume: 327.875
Hydrophobic surface: 515.151	Hydrophilic surface: 85.488

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.