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MMsINC code: MMs03417757

Type: Neutral
Formula: C₁₂H₁₅N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(OCC=C)C(=O)NC1=O

InChI:

InChI=1/C12H15N5O5/c1-2-3-21-8-5-17(12(20)14-11(8)19)10-4-7(15-16-13)9(6-18)22-10/h2,5,7,9-10,18H,1,3-4,6H2,(H,14,19,20)/t7-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9661 kcal/mol

Physical Properties
Molecular Weight: 309.282 g/mol	logS: -1.22726	SlogP: 0.3684	Reactive groups: 1

Topological Properties
Globularity: 0.123645	Sterimol/B1: 2.99681	Sterimol/B2: 4.09684	Sterimol/B3: 5.3449
Sterimol/B4: 6.34476	Sterimol/L: 15.4333

Surface and Volume Properties
Accessible surface: 534.729	Positive charged surface: 305.76	Negative charged surface: 228.969	Volume: 262.5
Hydrophobic surface: 217.975	Hydrophilic surface: 316.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.