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MMsINC code: MMs00545433

Type: Neutral
Formula: C₁₅H₁₄N₄O₅

SMILES:

O=C(N)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1

InChI:

InChI=1/C15H14N4O5/c16-15(20)13(8-10-4-2-1-3-5-10)17-12-7-6-11(18(21)22)9-14(12)19(23)24/h1-7,9,13,17H,8H2,(H2,16,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.395 kcal/mol

Physical Properties
Molecular Weight: 330.3 g/mol	logS: -4.86973	SlogP: 2.01147	Reactive groups: 0

Topological Properties
Globularity: 0.251107	Sterimol/B1: 2.45462	Sterimol/B2: 3.34778	Sterimol/B3: 5.83583
Sterimol/B4: 8.77681	Sterimol/L: 13.3912

Surface and Volume Properties
Accessible surface: 529.623	Positive charged surface: 227.851	Negative charged surface: 301.772	Volume: 282.75
Hydrophobic surface: 288.735	Hydrophilic surface: 240.888

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