MMsINC Database Search


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

MMsINC code: MMs00355976

Type: Neutral
Formula: C₁₅H₁₁N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ncccc1)cccc2

InChI:

InChI=1/C15H11N7/c1-2-7-12-11(6-1)13-14(18-12)19-15(22-20-13)21-17-9-10-5-3-4-8-16-10/h1-9H,(H2,18,19,21,22)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2353 kcal/mol

Physical Properties
Molecular Weight: 289.302 g/mol	logS: -4.26899	SlogP: 2.3471	Reactive groups: 0

Topological Properties
Globularity: 5.68618e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09932	Sterimol/B3: 2.75141
Sterimol/B4: 5.63121	Sterimol/L: 18.8037

Surface and Volume Properties
Accessible surface: 542.189	Positive charged surface: 322.181	Negative charged surface: 214.164	Volume: 267
Hydrophobic surface: 372.424	Hydrophilic surface: 169.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.