MMsINC Database Search


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MMsINC code: MMs01690038

Type: Neutral
Formula: C₁₄H₁₁N₅O₂

SMILES:

O=C(NNC(=O)c1n[nH]c2c1cccc2)c1ccncc1

InChI:

InChI=1/C14H11N5O2/c20-13(9-5-7-15-8-6-9)18-19-14(21)12-10-3-1-2-4-11(10)16-17-12/h1-8H,(H,16,17)(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9166 kcal/mol

Physical Properties
Molecular Weight: 281.275 g/mol	logS: -2.7609	SlogP: 1.0327	Reactive groups: 0

Topological Properties
Globularity: 2.29887e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10395	Sterimol/B3: 2.52418
Sterimol/B4: 6.00955	Sterimol/L: 17.4662

Surface and Volume Properties
Accessible surface: 503.804	Positive charged surface: 297.336	Negative charged surface: 200.624	Volume: 249.75
Hydrophobic surface: 329.495	Hydrophilic surface: 174.309

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.