MMsINC Database Search


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MMsINC code: MMs00087150

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(NCc1ncccc1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13N3O3/c1-10-8-11(5-6-13(10)17(19)20)14(18)16-9-12-4-2-3-7-15-12/h2-8H,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9465 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.14439	SlogP: 2.49462	Reactive groups: 0

Topological Properties
Globularity: 0.0434169	Sterimol/B1: 3.2476	Sterimol/B2: 3.54413	Sterimol/B3: 3.64455
Sterimol/B4: 5.75073	Sterimol/L: 15.6951

Surface and Volume Properties
Accessible surface: 502.44	Positive charged surface: 270.232	Negative charged surface: 232.209	Volume: 249.875
Hydrophobic surface: 369.002	Hydrophilic surface: 133.438

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