MMsINC Database Search


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MMsINC code: MMs03074448

Type: Neutral
Formula: C₁₀H₇N₃O₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C10H7N3O4/c11-5-7(10(12)15)3-6-1-2-9(14)8(4-6)13(16)17/h1-4,14H,(H2,12,15)/b7-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9906 kcal/mol

Physical Properties
Molecular Weight: 233.183 g/mol	logS: -2.95806	SlogP: 0.692684	Reactive groups: 1

Topological Properties
Globularity: 0.067409	Sterimol/B1: 2.097	Sterimol/B2: 3.21844	Sterimol/B3: 3.59206
Sterimol/B4: 4.98998	Sterimol/L: 12.9989

Surface and Volume Properties
Accessible surface: 402.586	Positive charged surface: 196.872	Negative charged surface: 205.714	Volume: 193
Hydrophobic surface: 130.869	Hydrophilic surface: 271.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.