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MMsINC code: MMs03695965

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

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

InChI:

InChI=1/C12H17N5O4/c1-2-3-7-5-17(12(20)14-11(7)19)10-4-8(15-16-13)9(6-18)21-10/h5,8-10,18H,2-4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9453 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.69201	SlogP: 1.0084	Reactive groups: 1

Topological Properties
Globularity: 0.110064	Sterimol/B1: 2.49067	Sterimol/B2: 4.44332	Sterimol/B3: 5.40246
Sterimol/B4: 5.97729	Sterimol/L: 14.847

Surface and Volume Properties
Accessible surface: 521.453	Positive charged surface: 321.331	Negative charged surface: 200.122	Volume: 260.5
Hydrophobic surface: 255.64	Hydrophilic surface: 265.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.