MMsINC Database Search


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MMsINC code: MMs00061579

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

O1C(=CC=2OC(N)=C(C#N)C(C=2C1=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H11N3O5/c1-8-5-12-14(16(20)23-8)13(11(7-17)15(18)24-12)9-3-2-4-10(6-9)19(21)22/h2-6,13H,18H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8143 kcal/mol

Physical Properties
Molecular Weight: 325.28 g/mol	logS: -5.31717	SlogP: 2.11718	Reactive groups: 0

Topological Properties
Globularity: 0.172221	Sterimol/B1: 2.13548	Sterimol/B2: 3.71693	Sterimol/B3: 4.52084
Sterimol/B4: 7.96121	Sterimol/L: 14.2851

Surface and Volume Properties
Accessible surface: 518.054	Positive charged surface: 245.471	Negative charged surface: 272.583	Volume: 276.125
Hydrophobic surface: 269.179	Hydrophilic surface: 248.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.