MMsINC Database Search


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

MMsINC code: MMs03470644

Type: Neutral
Formula: C₁₅H₁₁N₅

SMILES:

n1c(N)c2cc3c(nc2nc1N)c1c(cc3)cccc1

InChI:

InChI=1/C15H11N5/c16-13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)18-14(11)20-15(17)19-13/h1-7H,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4803 kcal/mol

Physical Properties
Molecular Weight: 261.288 g/mol	logS: -6.19266	SlogP: 2.4956	Reactive groups: 0

Topological Properties
Globularity: 1.11906e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10063	Sterimol/B3: 3.69575
Sterimol/B4: 5.86973	Sterimol/L: 14.2577

Surface and Volume Properties
Accessible surface: 463.349	Positive charged surface: 268.546	Negative charged surface: 172.66	Volume: 244.375
Hydrophobic surface: 261.177	Hydrophilic surface: 202.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.