MMsINC Database Search


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MMsINC code: MMs03129553

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC(C)c1ccccc1

InChI:

InChI=1/C14H13N3O4/c1-10(11-5-3-2-4-6-11)15-13-8-7-12(16(18)19)9-14(13)17(20)21/h2-10,15H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.279 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -4.85691	SlogP: 3.7716	Reactive groups: 0

Topological Properties
Globularity: 0.0785803	Sterimol/B1: 2.08152	Sterimol/B2: 2.7505	Sterimol/B3: 5.07819
Sterimol/B4: 6.43007	Sterimol/L: 15.4303

Surface and Volume Properties
Accessible surface: 493.812	Positive charged surface: 201.867	Negative charged surface: 291.945	Volume: 254.625
Hydrophobic surface: 318.95	Hydrophilic surface: 174.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.