MMsINC Database Search


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MMsINC code: MMs01583322

Type: Neutral
Formula: C₁₃H₁₁N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1n[nH]cc1

InChI:

InChI=1/C13H11N5O/c19-13(12-5-6-15-17-12)18-16-8-9-7-14-11-4-2-1-3-10(9)11/h1-8,14H,(H,15,17)(H,18,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2829 kcal/mol

Physical Properties
Molecular Weight: 253.265 g/mol	logS: -2.41701	SlogP: 1.6549	Reactive groups: 0

Topological Properties
Globularity: 8.94905e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09932	Sterimol/B3: 2.52097
Sterimol/B4: 7.13879	Sterimol/L: 16.1242

Surface and Volume Properties
Accessible surface: 481.05	Positive charged surface: 266.788	Negative charged surface: 208.419	Volume: 234.25
Hydrophobic surface: 262.35	Hydrophilic surface: 218.7

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.