MMsINC Database Search


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MMsINC code: MMs03300342

Type: Neutral
Formula: C₁₄H₉N₅O₅

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C14H9N5O5/c20-13(17-14-15-11-3-1-2-4-12(11)16-14)8-5-9(18(21)22)7-10(6-8)19(23)24/h1-7H,(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1407 kcal/mol

Physical Properties
Molecular Weight: 327.256 g/mol	logS: -5.95677	SlogP: 2.6316	Reactive groups: 0

Topological Properties
Globularity: 3.10975e-07	Sterimol/B1: 2.09909	Sterimol/B2: 2.10153	Sterimol/B3: 4.40657
Sterimol/B4: 6.21555	Sterimol/L: 16.8275

Surface and Volume Properties
Accessible surface: 529.455	Positive charged surface: 206.335	Negative charged surface: 323.12	Volume: 261.125
Hydrophobic surface: 267.243	Hydrophilic surface: 262.212

Pharmacophoric Properties
Hydrogen bond donors: 3	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.