MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03913089

Type: Neutral
Formula: C₁₈H₁₃N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H13N5O2/c24-17(15-10-14(20-21-15)11-6-2-1-3-7-11)23-22-16-12-8-4-5-9-13(12)19-18(16)25/h1-10H,(H,20,21)(H,23,24)(H,19,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.566 kcal/mol

Physical Properties
Molecular Weight: 331.335 g/mol	logS: -5.17202	SlogP: 2.1629	Reactive groups: 0

Topological Properties
Globularity: 0.00122178	Sterimol/B1: 2.22756	Sterimol/B2: 2.3141	Sterimol/B3: 4.38546
Sterimol/B4: 5.60049	Sterimol/L: 18.5686

Surface and Volume Properties
Accessible surface: 563.063	Positive charged surface: 286.041	Negative charged surface: 277.022	Volume: 301.125
Hydrophobic surface: 356.157	Hydrophilic surface: 206.906

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.