MMsINC Database Search


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MMsINC code: MMs00497932

Type: Neutral
Formula: C₁₀H₉N₃O₄

SMILES:

O=C1NCCN1C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C10H9N3O4/c14-9(12-5-4-11-10(12)15)7-2-1-3-8(6-7)13(16)17/h1-3,6H,4-5H2,(H,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3276 kcal/mol

Physical Properties
Molecular Weight: 235.199 g/mol	logS: -2.59262	SlogP: 0.7602	Reactive groups: 0

Topological Properties
Globularity: 0.0151374	Sterimol/B1: 2.35279	Sterimol/B2: 2.56065	Sterimol/B3: 2.56074
Sterimol/B4: 6.09924	Sterimol/L: 13.4272

Surface and Volume Properties
Accessible surface: 404.262	Positive charged surface: 211.826	Negative charged surface: 192.436	Volume: 193.75
Hydrophobic surface: 207.606	Hydrophilic surface: 196.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.