MMsINC Database Search


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MMsINC code: MMs02252129

Type: Neutral
Formula: C₁₂H₁₅N₅O₂

SMILES:

O=C(NN)c1cc2c([nH]c(C)c2CC(=O)NN)cc1

InChI:

InChI=1/C12H15N5O2/c1-6-8(5-11(18)16-13)9-4-7(12(19)17-14)2-3-10(9)15-6/h2-4,15H,5,13-14H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.363 kcal/mol

Physical Properties
Molecular Weight: 261.285 g/mol	logS: -2.51374	SlogP: -0.38781	Reactive groups: 0

Topological Properties
Globularity: 0.0499321	Sterimol/B1: 2.53486	Sterimol/B2: 2.95287	Sterimol/B3: 3.25141
Sterimol/B4: 7.55528	Sterimol/L: 13.8351

Surface and Volume Properties
Accessible surface: 484.796	Positive charged surface: 307.434	Negative charged surface: 173.501	Volume: 239.125
Hydrophobic surface: 208.914	Hydrophilic surface: 275.882

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.