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MMsINC code: MMs02480287

Type: Neutral
Formula: C₁₀H₁₀N₄O₇

SMILES:

OC(=O)CNC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C10H10N4O7/c15-9(12-5-10(16)17)4-11-7-2-1-6(13(18)19)3-8(7)14(20)21/h1-3,11H,4-5H2,(H,12,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5946 kcal/mol

Physical Properties
Molecular Weight: 298.211 g/mol	logS: -2.93021	SlogP: 0.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0083414	Sterimol/B1: 2.41049	Sterimol/B2: 2.52992	Sterimol/B3: 2.55936
Sterimol/B4: 6.75394	Sterimol/L: 17.3235

Surface and Volume Properties
Accessible surface: 493.701	Positive charged surface: 224.511	Negative charged surface: 269.19	Volume: 230.75
Hydrophobic surface: 171.202	Hydrophilic surface: 322.499

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02480288
NCID-ZINC05608269