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MMsINC code: MMs03468914

Type: Neutral
Formula: C₁₅H₂₃N₅O₄

SMILES:

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

InChI:

InChI=1/C15H23N5O4/c1-3-4-5-6-19-14(22)10(2)8-20(15(19)23)13-7-11(17-18-16)12(9-21)24-13/h8,11-13,21H,3-7,9H2,1-2H3/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9681 kcal/mol

Physical Properties
Molecular Weight: 337.38 g/mol	logS: -2.115	SlogP: 2.1308	Reactive groups: 1

Topological Properties
Globularity: 0.0894194	Sterimol/B1: 3.50595	Sterimol/B2: 4.23736	Sterimol/B3: 5.26499
Sterimol/B4: 6.95372	Sterimol/L: 17.085

Surface and Volume Properties
Accessible surface: 608.895	Positive charged surface: 394.959	Negative charged surface: 213.936	Volume: 315
Hydrophobic surface: 382.812	Hydrophilic surface: 226.083

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.