MMsINC Database Search


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MMsINC code: MMs02005142

Type: Neutral
Formula: C₁₄H₉N₃O₇

SMILES:

O=C1C=C(C)/C(=N\OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)/
C=C1

InChI:

InChI=1/C14H9N3O7/c1-8-4-12(18)2-3-13(8)15-24-14(19)9-5-10(16(20)21)7-11(6-9)17(22)23/h2-7H,1H3/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.547 kcal/mol

Physical Properties
Molecular Weight: 331.24 g/mol	logS: -5.30236	SlogP: 2.101	Reactive groups: 1

Topological Properties
Globularity: 0.00344261	Sterimol/B1: 2.37304	Sterimol/B2: 2.37706	Sterimol/B3: 3.80481
Sterimol/B4: 5.95912	Sterimol/L: 16.5153

Surface and Volume Properties
Accessible surface: 507.524	Positive charged surface: 178.451	Negative charged surface: 329.073	Volume: 261.875
Hydrophobic surface: 243.302	Hydrophilic surface: 264.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.