MMsINC Database Search


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MMsINC code: MMs03779823

Type: Neutral
Formula: C₁₃H₁₇N₅O₄

SMILES:

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

InChI:

InChI=1/C13H17N5O4/c1-3-4-17-12(20)8(2)6-18(13(17)21)11-5-9(15-16-14)10(7-19)22-11/h3,6,9-11,19H,1,4-5,7H2,2H3/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6513 kcal/mol

Physical Properties
Molecular Weight: 307.31 g/mol	logS: -1.05181	SlogP: 1.1266	Reactive groups: 1

Topological Properties
Globularity: 0.174037	Sterimol/B1: 1.98209	Sterimol/B2: 4.89095	Sterimol/B3: 5.5292
Sterimol/B4: 7.14091	Sterimol/L: 14.5003

Surface and Volume Properties
Accessible surface: 542.11	Positive charged surface: 316.077	Negative charged surface: 226.033	Volume: 274.75
Hydrophobic surface: 281.282	Hydrophilic surface: 260.828

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.