MMsINC Database Search


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MMsINC code: MMs03481950

Type: Neutral
Formula: C₁₁H₉N₇

SMILES:

n12N=C(N\N=C\c3ccncc3)C=Cc1nnc2

InChI:

InChI=1/C11H9N7/c1-2-11-16-14-8-18(11)17-10(1)15-13-7-9-3-5-12-6-4-9/h1-8H,(H,15,17)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2858 kcal/mol

Physical Properties
Molecular Weight: 239.242 g/mol	logS: -1.46569	SlogP: 0.4852	Reactive groups: 0

Topological Properties
Globularity: 3.28279e-07	Sterimol/B1: 2.09981	Sterimol/B2: 2.09988	Sterimol/B3: 2.55833
Sterimol/B4: 6.37864	Sterimol/L: 15.0077

Surface and Volume Properties
Accessible surface: 459.525	Positive charged surface: 299.82	Negative charged surface: 159.706	Volume: 219
Hydrophobic surface: 324.517	Hydrophilic surface: 135.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.