MMsINC Database Search


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MMsINC code: MMs02842371

Type: Neutral
Formula: C₁₀H₁₄N₄O₂

SMILES:

O=C(NNCCc1ccccc1)C(=O)NN

InChI:

InChI=1/C10H14N4O2/c11-13-9(15)10(16)14-12-7-6-8-4-2-1-3-5-8/h1-5,12H,6-7,11H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.188 kcal/mol

Physical Properties
Molecular Weight: 222.248 g/mol	logS: -1.54826	SlogP: -1.16023	Reactive groups: 0

Topological Properties
Globularity: 0.0517645	Sterimol/B1: 2.88803	Sterimol/B2: 2.99246	Sterimol/B3: 4.00046
Sterimol/B4: 4.03889	Sterimol/L: 16.5543

Surface and Volume Properties
Accessible surface: 465.181	Positive charged surface: 286.489	Negative charged surface: 178.692	Volume: 210.5
Hydrophobic surface: 250.668	Hydrophilic surface: 214.513

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.