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MMsINC code: MMs03693509

Type: Neutral
Formula: C₁₄H₂₁N₅O₄

SMILES:

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

InChI:

InChI=1/C14H21N5O4/c1-3-4-5-18-13(21)9(2)7-19(14(18)22)12-6-10(16-17-15)11(8-20)23-12/h7,10-12,20H,3-6,8H2,1-2H3/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0289 kcal/mol

Physical Properties
Molecular Weight: 323.353 g/mol	logS: -1.59978	SlogP: 1.7407	Reactive groups: 1

Topological Properties
Globularity: 0.112766	Sterimol/B1: 3.10865	Sterimol/B2: 4.69284	Sterimol/B3: 4.78634
Sterimol/B4: 7.0659	Sterimol/L: 15.9668

Surface and Volume Properties
Accessible surface: 578.165	Positive charged surface: 366.409	Negative charged surface: 211.756	Volume: 297.75
Hydrophobic surface: 354.208	Hydrophilic surface: 223.957

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.