MMsINC Database Search


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MMsINC code: MMs02320712

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O=C(NN)c1c(cccc1N)C(=O)NN

InChI:

InChI=1/C8H11N5O2/c9-5-3-1-2-4(7(14)12-10)6(5)8(15)13-11/h1-3H,9-11H2,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.962 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.56986	SlogP: -1.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0552725	Sterimol/B1: 2.4681	Sterimol/B2: 2.50488	Sterimol/B3: 3.67066
Sterimol/B4: 8.15829	Sterimol/L: 11.1696

Surface and Volume Properties
Accessible surface: 395.893	Positive charged surface: 253.653	Negative charged surface: 142.241	Volume: 182.25
Hydrophobic surface: 118.13	Hydrophilic surface: 277.763

Pharmacophoric Properties
Hydrogen bond donors: 5	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.