MMsINC Database Search


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MMsINC code: MMs00570133

Type: Neutral
Formula: C₁₄H₁₀N₄O₄

SMILES:

O=[N+]([O-])c1c2c([nH]cc2Cc2ccncc2)cc([N+](=O)[O-])c1

InChI:

InChI=1/C14H10N4O4/c19-17(20)11-6-12-14(13(7-11)18(21)22)10(8-16-12)5-9-1-3-15-4-2-9/h1-4,6-8,16H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.82 kcal/mol

Physical Properties
Molecular Weight: 298.258 g/mol	logS: -3.80003	SlogP: 2.97007	Reactive groups: 0

Topological Properties
Globularity: 0.0686644	Sterimol/B1: 2.44664	Sterimol/B2: 4.3996	Sterimol/B3: 4.8079
Sterimol/B4: 5.26787	Sterimol/L: 15.0119

Surface and Volume Properties
Accessible surface: 476.733	Positive charged surface: 237.753	Negative charged surface: 233.88	Volume: 250
Hydrophobic surface: 274.74	Hydrophilic surface: 201.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.