MMsINC Database Search


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MMsINC code: MMs02114638

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

[nH]1nc(-c2ccccc2)c(-n2ncnc2)c1

InChI:

InChI=1/C11H9N5/c1-2-4-9(5-3-1)11-10(6-13-15-11)16-8-12-7-14-16/h1-8H,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3762 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -2.53247	SlogP: 1.6574	Reactive groups: 0

Topological Properties
Globularity: 0.0651777	Sterimol/B1: 2.78316	Sterimol/B2: 2.83669	Sterimol/B3: 4.9476
Sterimol/B4: 5.19304	Sterimol/L: 11.3474

Surface and Volume Properties
Accessible surface: 407.201	Positive charged surface: 250.966	Negative charged surface: 156.235	Volume: 198.75
Hydrophobic surface: 263.201	Hydrophilic surface: 144

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.