MMsINC Database Search


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MMsINC code: MMs02713360

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

o1c(ccc1C)C1=NN(C(=O)C)C(C1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H15N3O4/c1-10-6-7-16(23-10)14-9-15(18(17-14)11(2)20)12-4-3-5-13(8-12)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)=83.6092 kcal/mol

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

Topological Properties
Globularity: 0.100095	Sterimol/B1: 2.43	Sterimol/B2: 3.65059	Sterimol/B3: 4.47546
Sterimol/B4: 8.42561	Sterimol/L: 15.7389

Surface and Volume Properties
Accessible surface: 555.931	Positive charged surface: 287.121	Negative charged surface: 268.81	Volume: 284.375
Hydrophobic surface: 424.361	Hydrophilic surface: 131.57

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.