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MMsINC code: MMs03696140

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(CCC)C1=O

InChI:

InChI=1/C13H19N5O4/c1-3-4-17-12(20)8(2)6-18(13(17)21)11-5-9(15-16-14)10(7-19)22-11/h6,9-11,19H,3-5,7H2,1-2H3/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1327 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.08456	SlogP: 1.3506	Reactive groups: 1

Topological Properties
Globularity: 0.131882	Sterimol/B1: 2.57453	Sterimol/B2: 4.24666	Sterimol/B3: 5.58472
Sterimol/B4: 6.90693	Sterimol/L: 14.7114

Surface and Volume Properties
Accessible surface: 547.117	Positive charged surface: 339.004	Negative charged surface: 208.113	Volume: 281
Hydrophobic surface: 319.817	Hydrophilic surface: 227.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.