MMsINC Database Search


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MMsINC code: MMs03303071

Type: Neutral
Formula: C₁₄H₉N₅O

SMILES:

O=C1N(N=Nc2c1cccc2)c1n[nH]c2c1cccc2

InChI:

InChI=1/C14H9N5O/c20-14-10-6-2-4-8-12(10)16-18-19(14)13-9-5-1-3-7-11(9)15-17-13/h1-8H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3254 kcal/mol

Physical Properties
Molecular Weight: 263.26 g/mol	logS: -4.17256	SlogP: 3.222	Reactive groups: 0

Topological Properties
Globularity: 1.2094e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09954	Sterimol/B3: 2.5395
Sterimol/B4: 6.10698	Sterimol/L: 15.0242

Surface and Volume Properties
Accessible surface: 458.603	Positive charged surface: 231.822	Negative charged surface: 220.938	Volume: 232.75
Hydrophobic surface: 361.525	Hydrophilic surface: 97.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.