MMsINC Database Search


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MMsINC code: MMs03168992

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1ccccc1

InChI:

InChI=1/C11H9N5/c12-9-8-11(14-6-13-9)16-10(15-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7255 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -4.18974	SlogP: 1.6021	Reactive groups: 0

Topological Properties
Globularity: 4.54864e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.09881	Sterimol/B3: 3.79232
Sterimol/B4: 4.08647	Sterimol/L: 13.4139

Surface and Volume Properties
Accessible surface: 412.103	Positive charged surface: 272.058	Negative charged surface: 140.045	Volume: 197
Hydrophobic surface: 238.791	Hydrophilic surface: 173.312

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