MMsINC Database Search


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MMsINC code: MMs00573474

Type: Neutral
Formula: C₉H₆N₄

SMILES:

[nH]1c2c(nc1)cc1nccnc1c2

InChI:

InChI=1/C9H6N4/c1-2-11-7-4-9-8(12-5-13-9)3-6(7)10-1/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1113 kcal/mol

Physical Properties
Molecular Weight: 170.175 g/mol	logS: -1.10378	SlogP: 1.5061	Reactive groups: 0

Topological Properties
Globularity: 1.66997e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09858	Sterimol/B3: 3.07312
Sterimol/B4: 4.88541	Sterimol/L: 11.8175

Surface and Volume Properties
Accessible surface: 342.319	Positive charged surface: 247.5	Negative charged surface: 94.8194	Volume: 156.5
Hydrophobic surface: 244.891	Hydrophilic surface: 97.428

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.