MMsINC Database Search


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MMsINC code: MMs00165652

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(n1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H11N3O3/c1-20-11-4-2-3-9(7-11)14-15-12-6-5-10(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0644 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -5.33085	SlogP: 3.1467	Reactive groups: 0

Topological Properties
Globularity: 0.00316729	Sterimol/B1: 2.37436	Sterimol/B2: 2.37603	Sterimol/B3: 3.04631
Sterimol/B4: 5.79645	Sterimol/L: 16.3063

Surface and Volume Properties
Accessible surface: 482.864	Positive charged surface: 262.189	Negative charged surface: 220.676	Volume: 240.25
Hydrophobic surface: 356.888	Hydrophilic surface: 125.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.