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MMsINC code: MMs03779822

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

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

InChI:

InChI=1/C15H21N5O4/c1-9(2)4-5-19-14(22)10(3)7-20(15(19)23)13-6-11(17-18-16)12(8-21)24-13/h4,7,11-13,21H,5-6,8H2,1-3H3/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2844 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -1.71261	SlogP: 1.9068	Reactive groups: 1

Topological Properties
Globularity: 0.164877	Sterimol/B1: 2.07709	Sterimol/B2: 4.28605	Sterimol/B3: 5.93519
Sterimol/B4: 7.77343	Sterimol/L: 15.3079

Surface and Volume Properties
Accessible surface: 590.574	Positive charged surface: 361.258	Negative charged surface: 229.316	Volume: 307.875
Hydrophobic surface: 375.223	Hydrophilic surface: 215.351

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.