MMsINC Database Search


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

MMsINC code: MMs00339126

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

[nH]1cc(c2c1cccc2)\C=N/Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H13N7/c1-3-7-14-12(5-1)11(9-19-14)10-20-24-18-22-17-16(23-25-18)13-6-2-4-8-15(13)21-17/h1-10,19H,(H2,21,22,24,25)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.636 kcal/mol

Physical Properties
Molecular Weight: 327.351 g/mol	logS: -5.66411	SlogP: 3.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0106738	Sterimol/B1: 2.097	Sterimol/B2: 3.72671	Sterimol/B3: 3.78622
Sterimol/B4: 4.65192	Sterimol/L: 19.4624

Surface and Volume Properties
Accessible surface: 568.245	Positive charged surface: 314.378	Negative charged surface: 244.015	Volume: 299.75
Hydrophobic surface: 383.971	Hydrophilic surface: 184.274

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.