MMsINC Database Search


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MMsINC code: MMs00081369

Type: Neutral
Formula: C₁₁H₈N₄O₅

SMILES:

O=C1NC(=O)NC=C1NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H8N4O5/c16-9(6-2-1-3-7(4-6)15(19)20)13-8-5-12-11(18)14-10(8)17/h1-5H,(H,13,16)(H2,12,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3772 kcal/mol

Physical Properties
Molecular Weight: 276.208 g/mol	logS: -3.2093	SlogP: 0.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0420629	Sterimol/B1: 2.47643	Sterimol/B2: 2.90568	Sterimol/B3: 3.43048
Sterimol/B4: 6.15682	Sterimol/L: 15.6495

Surface and Volume Properties
Accessible surface: 457.604	Positive charged surface: 202.414	Negative charged surface: 255.19	Volume: 219.375
Hydrophobic surface: 186.228	Hydrophilic surface: 271.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.