MMsINC Database Search


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MMsINC code: MMs00809969

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

o1c(ccc1\C=C/1\C(=NN(C\1=O)c1ccc([N+](=O)[O-])cc1)C)C

InChI:

InChI=1/C16H13N3O4/c1-10-3-8-14(23-10)9-15-11(2)17-18(16(15)20)12-4-6-13(7-5-12)19(21)22/h3-9H,1-2H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.168 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -5.31372	SlogP: 3.30232	Reactive groups: 0

Topological Properties
Globularity: 0.0070625	Sterimol/B1: 2.02379	Sterimol/B2: 2.51207	Sterimol/B3: 2.51406
Sterimol/B4: 9.789	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 538.345	Positive charged surface: 273.722	Negative charged surface: 264.623	Volume: 281.25
Hydrophobic surface: 421.516	Hydrophilic surface: 116.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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.