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MMsINC code: MMs03452541

Type: Neutral
Formula: C₁₂H₁₁N₅O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)\C=N\N=C(N)N

InChI:

InChI=1/C12H11N5O2/c13-12(14)17-15-6-7-5-9(11(18)19)8-3-1-2-4-10(8)16-7/h1-6H,(H,18,19)(H4,13,14,17)/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.271 kcal/mol

Physical Properties
Molecular Weight: 257.253 g/mol	logS: -2.62908	SlogP: 0.5403	Reactive groups: 0

Topological Properties
Globularity: 8.00089e-05	Sterimol/B1: 2.10288	Sterimol/B2: 2.11516	Sterimol/B3: 3.39964
Sterimol/B4: 7.50413	Sterimol/L: 14.4296

Surface and Volume Properties
Accessible surface: 474.129	Positive charged surface: 301.68	Negative charged surface: 166.913	Volume: 229.125
Hydrophobic surface: 194.209	Hydrophilic surface: 279.92

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

MMs03452542
PUBCHEM-ZINC05935026