MMsINC Database Search


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MMsINC code: MMs02713294

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

o1c(ccc1C)C1=NN(C(=O)C)C(C1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4/c1-10-3-8-16(23-10)14-9-15(18(17-14)11(2)20)12-4-6-13(7-5-12)19(21)22/h3-8,15H,9H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7919 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.62427	SlogP: 3.28932	Reactive groups: 0

Topological Properties
Globularity: 0.110953	Sterimol/B1: 2.44232	Sterimol/B2: 3.99291	Sterimol/B3: 4.24181
Sterimol/B4: 8.49002	Sterimol/L: 15.7133

Surface and Volume Properties
Accessible surface: 554.603	Positive charged surface: 288.063	Negative charged surface: 266.54	Volume: 285.125
Hydrophobic surface: 424.044	Hydrophilic surface: 130.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.