MMsINC Database Search


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MMsINC code: MMs01900560

Type: Neutral
Formula: C₁₈H₁₁N₅O₂

SMILES:

o1c2c(ncnc2N\N=C\2/c3c(NC/2=O)cccc3)c2c1cccc2

InChI:

InChI=1/C18H11N5O2/c24-18-15(10-5-1-3-7-12(10)21-18)22-23-17-16-14(19-9-20-17)11-6-2-4-8-13(11)25-16/h1-9H,(H,19,20,23)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.185 kcal/mol

Physical Properties
Molecular Weight: 329.319 g/mol	logS: -6.13157	SlogP: 3.1443	Reactive groups: 0

Topological Properties
Globularity: 0.0020276	Sterimol/B1: 2.31164	Sterimol/B2: 2.32111	Sterimol/B3: 3.93777
Sterimol/B4: 7.0171	Sterimol/L: 16.4264

Surface and Volume Properties
Accessible surface: 547.763	Positive charged surface: 320.601	Negative charged surface: 222.319	Volume: 289.875
Hydrophobic surface: 355.75	Hydrophilic surface: 192.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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.