MMsINC Database Search


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MMsINC code: MMs00049349

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

[nH]1ncc(c1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C11H8N4/c1-2-4-10-9(3-1)12-7-11(15-10)8-5-13-14-6-8/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3981 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -1.5153	SlogP: 2.0199	Reactive groups: 0

Topological Properties
Globularity: 6.13486e-07	Sterimol/B1: 2.09762	Sterimol/B2: 2.1018	Sterimol/B3: 3.8501
Sterimol/B4: 4.10633	Sterimol/L: 13.0111

Surface and Volume Properties
Accessible surface: 385.429	Positive charged surface: 233.294	Negative charged surface: 152.135	Volume: 189.5
Hydrophobic surface: 256.33	Hydrophilic surface: 129.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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.