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MMsINC code: MMs01086454

Type: Neutral
Formula: C₁₅H₁₄N₄O₅

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)c1cc([N+](=O)[O-])ccc1NC

InChI:

InChI=1/C15H14N4O5/c1-9-3-4-11(19(23)24)8-14(9)17-15(20)12-7-10(18(21)22)5-6-13(12)16-2/h3-8,16H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.046 kcal/mol

Physical Properties
Molecular Weight: 330.3 g/mol	logS: -4.89226	SlogP: 3.10542	Reactive groups: 0

Topological Properties
Globularity: 0.0404637	Sterimol/B1: 2.23623	Sterimol/B2: 3.14838	Sterimol/B3: 4.00927
Sterimol/B4: 8.28156	Sterimol/L: 14.15

Surface and Volume Properties
Accessible surface: 542.939	Positive charged surface: 264.717	Negative charged surface: 278.222	Volume: 283.375
Hydrophobic surface: 347.975	Hydrophilic surface: 194.964

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